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PUBCHEM-ZINC03752849

 MMsINC code: MMs03070489
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)Cc1c2c([nH]c1-c1ccc(cc1C)C)cccc2
InChI:   InChI=1/C18H17NO2/c1-11-7-8-13(12(2)9-11)18-15(10-17(20)21)14-5-3-4-6-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -5.04867  SlogP: 4.07881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148619  Sterimol/B1: 3.49846  Sterimol/B2: 4.10341  Sterimol/B3: 4.60814
  Sterimol/B4: 6.21065  Sterimol/L: 14.7244 
 
 Surface and Volume Properties
  Accessible surface: 517.759  Positive charged surface: 308.295  Negative charged surface: 206.629  Volume: 277
  Hydrophobic surface: 410.74  Hydrophilic surface: 107.019
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070490
PUBCHEM-ZINC03752849