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APOLLO-ZINC03884541

 MMsINC code: MMs00056531
Type: Neutral
Formula: C10H9NO2
SMILES:   O=C1Nc2c(C=C1CO)cccc2
InChI:   InChI=1/C10H9NO2/c12-6-8-5-7-3-1-2-4-9(7)11-10(8)13/h1-5,12H,6H2,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -2.02224  SlogP: 1.0144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010726  Sterimol/B1: 2.37334  Sterimol/B2: 2.37676  Sterimol/B3: 2.81652
  Sterimol/B4: 5.48102  Sterimol/L: 11.5129 
 
 Surface and Volume Properties
  Accessible surface: 358  Positive charged surface: 215.718  Negative charged surface: 142.283  Volume: 163.875
  Hydrophobic surface: 236.785  Hydrophilic surface: 121.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.