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IFLAB-ZINC04339634

 MMsINC code: MMs02043877
Type: Neutral
Formula: C24H25NO5
SMILES:   O\1c2c(ccc(O)c2CN2CCCCC2C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H25NO5/c1-15-5-3-4-12-25(15)14-19-20(26)11-10-18-22(27)21(30-23(18)19)13-16-6-8-17(9-7-16)24(28)29-2/h6-11,13,15,26H,3-5,12,14H2,1-2H3/b21-13-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.52108  SlogP: 4.4358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0740464  Sterimol/B1: 2.43385  Sterimol/B2: 3.60446  Sterimol/B3: 5.0264
  Sterimol/B4: 9.11561  Sterimol/L: 17.0479 
 
 Surface and Volume Properties
  Accessible surface: 651.947  Positive charged surface: 447.652  Negative charged surface: 204.295  Volume: 390.25
  Hydrophobic surface: 515.828  Hydrophilic surface: 136.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02043878
IFLAB-ZINC04339634