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KEYORGANICS-ZINC01403994

 MMsINC code: MMs02108449
Type: Neutral
Formula: C13H11NO3
SMILES:   OC(=O)c1[nH]cc(c1)C(=O)c1ccccc1C
InChI:   InChI=1/C13H11NO3/c1-8-4-2-3-5-10(8)12(15)9-6-11(13(16)17)14-7-9/h2-7,14H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -2.49715  SlogP: 2.25232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118625  Sterimol/B1: 2.29345  Sterimol/B2: 3.56422  Sterimol/B3: 4.00908
  Sterimol/B4: 6.10017  Sterimol/L: 14.0643 
 
 Surface and Volume Properties
  Accessible surface: 433.292  Positive charged surface: 228.473  Negative charged surface: 204.82  Volume: 212.875
  Hydrophobic surface: 256.698  Hydrophilic surface: 176.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02108450
KEYORGANICS-ZINC01403994