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NCID-ZINC04722133

 MMsINC code: MMs02397425
Type: Neutral
Formula: C12H21ClO2
SMILES:   ClC(C(OC1CCCCC1C(C)C)=O)C
InChI:   InChI=1/C12H21ClO2/c1-8(2)10-6-4-5-7-11(10)15-12(14)9(3)13/h8-11H,4-7H2,1-3H3/t9-,10+,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.751 g/mol  logS: -3.79455  SlogP: 3.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19225  Sterimol/B1: 2.51886  Sterimol/B2: 2.52277  Sterimol/B3: 4.23995
  Sterimol/B4: 7.47086  Sterimol/L: 12.0516 
 
 Surface and Volume Properties
  Accessible surface: 451.054  Positive charged surface: 287.414  Negative charged surface: 163.641  Volume: 236.875
  Hydrophobic surface: 316.154  Hydrophilic surface: 134.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.