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PUBCHEM-ZINC04533014

 MMsINC code: MMs03130523
Type: Neutral
Formula: C12H23ClO
SMILES:   ClC1CCCCCCCCCCC1O
InChI:   InChI=1/C12H23ClO/c13-11-9-7-5-3-1-2-4-6-8-10-12(11)14/h11-12,14H,1-10H2/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.768 g/mol  logS: -4.20052  SlogP: 4.2892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188701  Sterimol/B1: 2.61004  Sterimol/B2: 3.2296  Sterimol/B3: 3.70657
  Sterimol/B4: 6.37924  Sterimol/L: 10.7083 
 
 Surface and Volume Properties
  Accessible surface: 416.441  Positive charged surface: 277.582  Negative charged surface: 138.859  Volume: 231.375
  Hydrophobic surface: 317.86  Hydrophilic surface: 98.581
 
 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.