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PUBCHEM-ZINC05747830

 MMsINC code: MMs03369473
Type: Neutral
Formula: C10H18ClNO
SMILES:   ClCCC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C10H18ClNO/c1-8-5-9(2)7-12(6-8)10(13)3-4-11/h8-9H,3-7H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.713 g/mol  logS: -1.46201  SlogP: 2.1198  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175605  Sterimol/B1: 2.23958  Sterimol/B2: 3.10786  Sterimol/B3: 3.88462
  Sterimol/B4: 6.58722  Sterimol/L: 11.8554 
 
 Surface and Volume Properties
  Accessible surface: 414.382  Positive charged surface: 274.865  Negative charged surface: 139.517  Volume: 206.875
  Hydrophobic surface: 275.592  Hydrophilic surface: 138.79
 
 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.