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CHEMBLOCK-ZINC01666617

 MMsINC code: MMs00528552
Type: Neutral
Formula: C9H7NO2
SMILES:   O=C1c2c(NC1=O)c(ccc2)C
InChI:   InChI=1/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.16 g/mol  logS: -2.20119  SlogP: 1.12982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216647  Sterimol/B1: 2.10322  Sterimol/B2: 2.28513  Sterimol/B3: 2.51222
  Sterimol/B4: 6.09848  Sterimol/L: 9.56364 
 
 Surface and Volume Properties
  Accessible surface: 329.668  Positive charged surface: 173.843  Negative charged surface: 155.825  Volume: 148
  Hydrophobic surface: 203.927  Hydrophilic surface: 125.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.