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ASINEX-ZINC04384210

 MMsINC code: MMs00328782
Type: Neutral
Formula: C11H9NO3
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1C=O
InChI:   InChI=1/C11H9NO3/c1-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.27713  SlogP: 1.98702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00811101  Sterimol/B1: 2.10375  Sterimol/B2: 2.51222  Sterimol/B3: 3.93357
  Sterimol/B4: 5.083  Sterimol/L: 12.6538 
 
 Surface and Volume Properties
  Accessible surface: 391.343  Positive charged surface: 222.82  Negative charged surface: 162.895  Volume: 183.875
  Hydrophobic surface: 220.779  Hydrophilic surface: 170.564
 
 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


MMs00328783
ASINEX-ZINC04384210