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PUBCHEM-ZINC06495422

 MMsINC code: MMs03768068
Type: Neutral
Formula: C13H23ClO3
SMILES:   ClC1CCC(O)C(CCCCCC(O)=O)C1C
InChI:   InChI=1/C13H23ClO3/c1-9-10(12(15)8-7-11(9)14)5-3-2-4-6-13(16)17/h9-12,15H,2-8H2,1H3,(H,16,17)/t9-,10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=29.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.777 g/mol  logS: -2.49727  SlogP: 3.4558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632056  Sterimol/B1: 2.05633  Sterimol/B2: 3.42383  Sterimol/B3: 4.06626
  Sterimol/B4: 6.82192  Sterimol/L: 15.7953 
 
 Surface and Volume Properties
  Accessible surface: 498.031  Positive charged surface: 340.033  Negative charged surface: 157.999  Volume: 258.25
  Hydrophobic surface: 294.993  Hydrophilic surface: 203.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03768069
PUBCHEM-ZINC06495422