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PUBCHEM-ZINC02764619

 MMsINC code: MMs02919729
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(N1CC(CC(C1)C)C)C(CC)CC
InChI:   InChI=1/C13H25NO/c1-5-12(6-2)13(15)14-8-10(3)7-11(4)9-14/h10-12H,5-9H2,1-4H3/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -2.25615  SlogP: 2.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134835  Sterimol/B1: 2.42539  Sterimol/B2: 3.08276  Sterimol/B3: 3.9529
  Sterimol/B4: 6.40255  Sterimol/L: 12.1272 
 
 Surface and Volume Properties
  Accessible surface: 445.952  Positive charged surface: 332.265  Negative charged surface: 113.687  Volume: 242.375
  Hydrophobic surface: 348.443  Hydrophilic surface: 97.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.