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NCID-ZINC01583165

 MMsINC code: MMs02240060
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCC(CCCC)CC)C
InChI:   InChI=1/C10H21NO/c1-4-6-7-10(5-2)8-11-9(3)12/h10H,4-8H2,1-3H3,(H,11,12)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.88415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.5621  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778375  Sterimol/B1: 2.39053  Sterimol/B2: 2.57136  Sterimol/B3: 3.40041
  Sterimol/B4: 7.32175  Sterimol/L: 13.4632 
 
 Surface and Volume Properties
  Accessible surface: 436.209  Positive charged surface: 318.137  Negative charged surface: 118.072  Volume: 202
  Hydrophobic surface: 341.578  Hydrophilic surface: 94.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.