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SPECS-ZINC04099943

 MMsINC code: MMs03936739
Type: Neutral
Formula: C17H13NO2
SMILES:   OC(=O)c1[nH]c(cc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H13NO2/c19-17(20)16-14(12-7-3-1-4-8-12)11-15(18-16)13-9-5-2-6-10-13/h1-11,18H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.296 g/mol  logS: -4.77198  SlogP: 4.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309824  Sterimol/B1: 2.95654  Sterimol/B2: 2.98564  Sterimol/B3: 3.04697
  Sterimol/B4: 7.17832  Sterimol/L: 15.3379 
 
 Surface and Volume Properties
  Accessible surface: 488.409  Positive charged surface: 257.718  Negative charged surface: 230.692  Volume: 258.625
  Hydrophobic surface: 382.16  Hydrophilic surface: 106.249
 
 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


MMs03936740
SPECS-ZINC04099943