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PUBCHEM-ZINC06046193

 MMsINC code: MMs03512652
Type: Neutral
Formula: C10H19NO
SMILES:   O=C(N(CC)CC)C1CCCC1
InChI:   InChI=1/C10H19NO/c1-3-11(4-2)10(12)9-7-5-6-8-9/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -1.65084  SlogP: 2.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187728  Sterimol/B1: 2.19854  Sterimol/B2: 3.01607  Sterimol/B3: 3.92952
  Sterimol/B4: 6.52545  Sterimol/L: 11.1626 
 
 Surface and Volume Properties
  Accessible surface: 392.04  Positive charged surface: 294.471  Negative charged surface: 97.5685  Volume: 193.5
  Hydrophobic surface: 327.079  Hydrophilic surface: 64.961
 
 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.