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PUBCHEM-ZINC05849664

 MMsINC code: MMs03416005
Type: Neutral
Formula: C12H19ClO4
SMILES:   ClC1CC(CCC1O)C(=O)CCCCC(O)=O
InChI:   InChI=1/C12H19ClO4/c13-9-7-8(5-6-11(9)15)10(14)3-1-2-4-12(16)17/h8-9,11,15H,1-7H2,(H,16,17)/t8-,9-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=21.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.733 g/mol  logS: -1.15848  SlogP: 2.3888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0447174  Sterimol/B1: 2.3624  Sterimol/B2: 3.02106  Sterimol/B3: 3.09402
  Sterimol/B4: 6.23594  Sterimol/L: 16.7991 
 
 Surface and Volume Properties
  Accessible surface: 491.641  Positive charged surface: 314.197  Negative charged surface: 177.443  Volume: 242.875
  Hydrophobic surface: 266.048  Hydrophilic surface: 225.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03416006
PUBCHEM-ZINC05849664