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PUBCHEM-ZINC06158914

 MMsINC code: MMs03570001
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6148 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: 0.181634  Sterimol/B1: 3.295  Sterimol/B2: 3.60591  Sterimol/B3: 4.13466
  Sterimol/B4: 4.86222  Sterimol/L: 11.5966 
 
 Surface and Volume Properties
  Accessible surface: 409.441  Positive charged surface: 243.111  Negative charged surface: 166.33  Volume: 212.75
  Hydrophobic surface: 260.803  Hydrophilic surface: 148.638
 
 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.