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PUBCHEM-ZINC05638870

 MMsINC code: MMs03331739
Type: Neutral
Formula: C9H16ClNO2
SMILES:   ClCCC(=O)N1CCCCC1CO
InChI:   InChI=1/C9H16ClNO2/c10-5-4-9(13)11-6-2-1-3-8(11)7-12/h8,12H,1-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.685 g/mol  logS: -0.85593  SlogP: 0.9887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132888  Sterimol/B1: 2.84073  Sterimol/B2: 3.30516  Sterimol/B3: 3.45233
  Sterimol/B4: 5.474  Sterimol/L: 12.0409 
 
 Surface and Volume Properties
  Accessible surface: 401.159  Positive charged surface: 290.865  Negative charged surface: 110.294  Volume: 194.5
  Hydrophobic surface: 277.187  Hydrophilic surface: 123.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.