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ASINEX-ZINC00487561

 MMsINC code: MMs00137095
Type: Neutral
Formula: C11H9NO3
SMILES:   o1nc(cc1-c1ccccc1)C(OC)=O
InChI:   InChI=1/C11H9NO3/c1-14-11(13)9-7-10(15-12-9)8-5-3-2-4-6-8/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.197 g/mol  logS: -2.96106  SlogP: 2.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482755  Sterimol/B1: 2.37442  Sterimol/B2: 2.37569  Sterimol/B3: 3.713
  Sterimol/B4: 3.89207  Sterimol/L: 14.9061 
 
 Surface and Volume Properties
  Accessible surface: 408.04  Positive charged surface: 233.738  Negative charged surface: 174.302  Volume: 188.5
  Hydrophobic surface: 327.105  Hydrophilic surface: 80.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.