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PUBCHEM-ZINC00333322

 MMsINC code: MMs02657113
Type: Neutral
Formula: C11H15ClO4
SMILES:   ClC1C2COC(=O)C2(C)C(OC(=O)C)CC1
InChI:   InChI=1/C11H15ClO4/c1-6(13)16-9-4-3-8(12)7-5-15-10(14)11(7,9)2/h7-9H,3-5H2,1-2H3/t7-,8+,9+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.69 g/mol  logS: -1.91532  SlogP: 1.9185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181357  Sterimol/B1: 3.11669  Sterimol/B2: 3.83341  Sterimol/B3: 4.11067
  Sterimol/B4: 4.75887  Sterimol/L: 12.426 
 
 Surface and Volume Properties
  Accessible surface: 416.192  Positive charged surface: 238.601  Negative charged surface: 177.591  Volume: 217.875
  Hydrophobic surface: 259.954  Hydrophilic surface: 156.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.