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PUBCHEM-ZINC05133311

 MMsINC code: MMs03208231
Type: Neutral
Formula: C7H9NO2
SMILES:   OC(=O)C1=CC(N)CC=C1
InChI:   InChI=1/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-2,4,6H,3,8H2,(H,9,10)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.32973  SlogP: 0.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788848  Sterimol/B1: 2.55723  Sterimol/B2: 3.30511  Sterimol/B3: 3.42146
  Sterimol/B4: 4.69748  Sterimol/L: 10.0702 
 
 Surface and Volume Properties
  Accessible surface: 320.069  Positive charged surface: 207.183  Negative charged surface: 112.886  Volume: 135
  Hydrophobic surface: 132.263  Hydrophilic surface: 187.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.