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PUBCHEM-ZINC03752720

 MMsINC code: MMs03070404
Type: Neutral
Formula: C23H19NO3
SMILES:   O(c1cc2c([nH]c(-c3ccccc3C)c2CC(O)=O)cc1)c1ccccc1
InChI:   InChI=1/C23H19NO3/c1-15-7-5-6-10-18(15)23-20(14-22(25)26)19-13-17(11-12-21(19)24-23)27-16-8-3-2-4-9-16/h2-13,24H,14H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -6.35746  SlogP: 5.56269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10792  Sterimol/B1: 2.11476  Sterimol/B2: 4.82682  Sterimol/B3: 6.1558
  Sterimol/B4: 6.34657  Sterimol/L: 17.4831 
 
 Surface and Volume Properties
  Accessible surface: 613.166  Positive charged surface: 348.518  Negative charged surface: 262.177  Volume: 347.75
  Hydrophobic surface: 510.626  Hydrophilic surface: 102.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070405
PUBCHEM-ZINC03752720