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PUBCHEM-ZINC05849762

 MMsINC code: MMs03416050
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)=25.8974 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: 0.047248  Sterimol/B1: 2.28184  Sterimol/B2: 3.32286  Sterimol/B3: 3.42173
  Sterimol/B4: 5.34497  Sterimol/L: 16.8 
 
 Surface and Volume Properties
  Accessible surface: 487.455  Positive charged surface: 317.663  Negative charged surface: 169.792  Volume: 241.625
  Hydrophobic surface: 266.451  Hydrophilic surface: 221.004
 
 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


MMs03416051
PUBCHEM-ZINC05849762