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ASINEX-ZINC00864396

 MMsINC code: MMs00198822
Type: Tautomer
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/h5-12,19,21,26H,3-4,13-14H2,1-2H3/b22-20+/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.08192  SlogP: 3.69982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129266  Sterimol/B1: 4.02295  Sterimol/B2: 4.29445  Sterimol/B3: 4.77205
  Sterimol/B4: 9.66127  Sterimol/L: 17.2163 
 
 Surface and Volume Properties
  Accessible surface: 683.028  Positive charged surface: 461.64  Negative charged surface: 221.388  Volume: 393.375
  Hydrophobic surface: 583.051  Hydrophilic surface: 99.977
 
 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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Parent related molecule:


MMs00198819
ASINEX-ZINC00864396