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ASINEX-ZINC03276937

 MMsINC code: MMs00288466
Type: Neutral
Formula: C9H16ClNO
SMILES:   ClCC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C9H16ClNO/c1-7-3-8(2)6-11(5-7)9(12)4-10/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.686 g/mol  logS: -1.58009  SlogP: 1.7297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260659  Sterimol/B1: 2.29535  Sterimol/B2: 3.0157  Sterimol/B3: 3.84794
  Sterimol/B4: 6.45892  Sterimol/L: 10.9846 
 
 Surface and Volume Properties
  Accessible surface: 382.97  Positive charged surface: 245.519  Negative charged surface: 137.451  Volume: 187.5
  Hydrophobic surface: 243.805  Hydrophilic surface: 139.165
 
 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.