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PUBCHEM-ZINC03164086

 MMsINC code: MMs03003922
Type: Neutral
Formula: C8H11NO2
SMILES:   o1cccc1C(=O)NC(C)C
InChI:   InChI=1/C8H11NO2/c1-6(2)9-8(10)7-4-3-5-11-7/h3-6H,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -1.937  SlogP: 1.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734666  Sterimol/B1: 2.33501  Sterimol/B2: 2.3514  Sterimol/B3: 3.80243
  Sterimol/B4: 4.49827  Sterimol/L: 11.9263 
 
 Surface and Volume Properties
  Accessible surface: 361.698  Positive charged surface: 214.459  Negative charged surface: 147.239  Volume: 155.125
  Hydrophobic surface: 265.925  Hydrophilic surface: 95.773
 
 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.