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NCID-ZINC04428886

 MMsINC code: MMs02387093
Type: Neutral
Formula: C8H9NO3
SMILES:   o1cccc1C(ON=C(C)C)=O
InChI:   InChI=1/C8H9NO3/c1-6(2)9-12-8(10)7-4-3-5-11-7/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -1.97941  SlogP: 1.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149515  Sterimol/B1: 2.09786  Sterimol/B2: 2.19387  Sterimol/B3: 2.51368
  Sterimol/B4: 5.34555  Sterimol/L: 12.8979 
 
 Surface and Volume Properties
  Accessible surface: 377.2  Positive charged surface: 207.164  Negative charged surface: 170.036  Volume: 157.625
  Hydrophobic surface: 307.213  Hydrophilic surface: 69.987
 
 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.