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NCID-ZINC04430614

 MMsINC code: MMs02388295
Type: Neutral
Formula: C10H7NO3
SMILES:   O1c2c(OC1)cc1NC(=O)C=Cc1c2
InChI:   InChI=1/C10H7NO3/c12-10-2-1-6-3-8-9(14-5-13-8)4-7(6)11-10/h1-4H,5H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -2.17029  SlogP: 1.3806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013195  Sterimol/B1: 2.27735  Sterimol/B2: 2.56472  Sterimol/B3: 2.69485
  Sterimol/B4: 5.37566  Sterimol/L: 12.0816 
 
 Surface and Volume Properties
  Accessible surface: 351.442  Positive charged surface: 212.592  Negative charged surface: 138.85  Volume: 164.25
  Hydrophobic surface: 222.535  Hydrophilic surface: 128.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.