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NCID-ZINC05217154

 MMsINC code: MMs02449653
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C1(N)C2CC(C1)C2
InChI:   InChI=1/C7H11NO2/c8-7(6(9)10)3-4-1-5(7)2-4/h4-5H,1-3,8H2,(H,9,10)/t4-,5+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.33339  SlogP: 0.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312238  Sterimol/B1: 2.32227  Sterimol/B2: 3.48235  Sterimol/B3: 3.48255
  Sterimol/B4: 4.92832  Sterimol/L: 9.30739 
 
 Surface and Volume Properties
  Accessible surface: 306.319  Positive charged surface: 107.003  Negative charged surface: 62.1964  Volume: 137.25
  Hydrophobic surface: 177.846  Hydrophilic surface: 128.473
 
 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.