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PUBCHEM-ZINC05508873

 MMsINC code: MMs03291048
Type: Neutral
Formula: C9H17ClN2O
SMILES:   ClC1CCCCC1NC(=O)N(C)C
InChI:   InChI=1/C9H17ClN2O/c1-12(2)9(13)11-8-6-4-3-5-7(8)10/h7-8H,3-6H2,1-2H3,(H,11,13)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.701 g/mol  logS: -1.21954  SlogP: 2.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945615  Sterimol/B1: 2.72219  Sterimol/B2: 3.57182  Sterimol/B3: 3.71023
  Sterimol/B4: 4.33278  Sterimol/L: 12.5657 
 
 Surface and Volume Properties
  Accessible surface: 403.705  Positive charged surface: 316.432  Negative charged surface: 87.273  Volume: 198
  Hydrophobic surface: 330.704  Hydrophilic surface: 73.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.