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ASINEX-ZINC00864396

 MMsINC code: MMs00198819
Type: Neutral
Formula: C24H25NO5
SMILES:   O1CCCC1CN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C24H25NO5/c1-15-5-7-17(8-6-15)22(26)20-21(16-9-11-18(29-2)12-10-16)25(24(28)23(20)27)14-19-4-3-13-30-19/h5-12,19,21,27H,3-4,13-14H2,1-2H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.08192  SlogP: 3.85642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.254671  Sterimol/B1: 2.86214  Sterimol/B2: 6.74554  Sterimol/B3: 7.51898
  Sterimol/B4: 7.55413  Sterimol/L: 15.0794 
 
 Surface and Volume Properties
  Accessible surface: 691.849  Positive charged surface: 463.691  Negative charged surface: 228.158  Volume: 394.625
  Hydrophobic surface: 573.498  Hydrophilic surface: 118.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00198820
ASINEX-ZINC00864396


MMs00198822
ASINEX-ZINC00864396


MMs00198821
ASINEX-ZINC00864396