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PUBCHEM-ZINC00574586

 MMsINC code: MMs02707843
Type: Neutral
Formula: C8H9NO2
SMILES:   o1cccc1\C=C\C(=O)NC
InChI:   InChI=1/C8H9NO2/c1-9-8(10)5-4-7-3-2-6-11-7/h2-6H,1H3,(H,9,10)/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.99448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.7884  SlogP: 1.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077209  Sterimol/B1: 2.37488  Sterimol/B2: 2.37523  Sterimol/B3: 3.50211
  Sterimol/B4: 3.60471  Sterimol/L: 13.0458 
 
 Surface and Volume Properties
  Accessible surface: 357.028  Positive charged surface: 217.331  Negative charged surface: 139.697  Volume: 152.375
  Hydrophobic surface: 292.327  Hydrophilic surface: 64.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.