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PUBCHEM-ZINC02036583

 MMsINC code: MMs02861356
Type: Neutral
Formula: C10H19NO2
SMILES:   OC(=O)C(N)(CCC)C1CCCC1
InChI:   InChI=1/C10H19NO2/c1-2-7-10(11,9(12)13)8-5-3-4-6-8/h8H,2-7,11H2,1H3,(H,12,13)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.267 g/mol  logS: -1.98109  SlogP: 1.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138692  Sterimol/B1: 2.75675  Sterimol/B2: 3.05  Sterimol/B3: 3.61576
  Sterimol/B4: 6.04887  Sterimol/L: 11.9658 
 
 Surface and Volume Properties
  Accessible surface: 394.342  Positive charged surface: 291.095  Negative charged surface: 103.247  Volume: 194.25
  Hydrophobic surface: 268.138  Hydrophilic surface: 126.204
 
 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.