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CHEMBRIDGE-ZINC02852136

 MMsINC code: MMs00727051
Type: Neutral
Formula: C12H25NO2
SMILES:   O(CC(NC(=O)C(CCCC)CC)C)C
InChI:   InChI=1/C12H25NO2/c1-5-7-8-11(6-2)12(14)13-10(3)9-15-4/h10-11H,5-9H2,1-4H3,(H,13,14)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.337 g/mol  logS: -2.70474  SlogP: 2.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106334  Sterimol/B1: 2.3404  Sterimol/B2: 3.08097  Sterimol/B3: 4.69941
  Sterimol/B4: 7.97435  Sterimol/L: 14.8682 
 
 Surface and Volume Properties
  Accessible surface: 505.496  Positive charged surface: 411.495  Negative charged surface: 94.0011  Volume: 246.25
  Hydrophobic surface: 415.507  Hydrophilic surface: 89.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.