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ENAMINE-ZINC01685249

 MMsINC code: MMs01243362
Type: Neutral
Formula: C9H18ClNO
SMILES:   ClCC(=O)NC(CCCCC)C
InChI:   InChI=1/C9H18ClNO/c1-3-4-5-6-8(2)11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.702 g/mol  logS: -2.93024  SlogP: 2.3102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0720982  Sterimol/B1: 2.63688  Sterimol/B2: 3.25466  Sterimol/B3: 4.24797
  Sterimol/B4: 5.19957  Sterimol/L: 13.6409 
 
 Surface and Volume Properties
  Accessible surface: 440.447  Positive charged surface: 290.792  Negative charged surface: 149.654  Volume: 201.875
  Hydrophobic surface: 287.173  Hydrophilic surface: 153.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.