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PUBCHEM-ZINC03801186

 MMsINC code: MMs03076686
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1CC(CC1N)=C
InChI:   InChI=1/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: 0.23383  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165583  Sterimol/B1: 2.80901  Sterimol/B2: 2.96624  Sterimol/B3: 3.20127
  Sterimol/B4: 4.47846  Sterimol/L: 10.4868 
 
 Surface and Volume Properties
  Accessible surface: 325.547  Positive charged surface: 220.246  Negative charged surface: 105.302  Volume: 140
  Hydrophobic surface: 151.212  Hydrophilic surface: 174.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.