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CHEMBRIDGE-ZINC00030856

 MMsINC code: MMs00583739
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N(CC)C1CCCCC1)CC(C)C
InChI:   InChI=1/C13H25NO/c1-4-14(13(15)10-11(2)3)12-8-6-5-7-9-12/h11-12H,4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.69504  SlogP: 3.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16526  Sterimol/B1: 2.51413  Sterimol/B2: 2.98722  Sterimol/B3: 4.54063
  Sterimol/B4: 6.96281  Sterimol/L: 12.8772 
 
 Surface and Volume Properties
  Accessible surface: 453.09  Positive charged surface: 351.504  Negative charged surface: 101.585  Volume: 240.75
  Hydrophobic surface: 385.17  Hydrophilic surface: 67.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.