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PUBCHEM-ZINC05848912

 MMsINC code: MMs03415531
Type: Neutral
Formula: C9H13ClO4
SMILES:   ClCC(=O)C1CC(C(O)=O)C(O)CC1
InChI:   InChI=1/C9H13ClO4/c10-4-8(12)5-1-2-7(11)6(3-5)9(13)14/h5-7,11H,1-4H2,(H,13,14)/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=38.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.652 g/mol  logS: -0.74758  SlogP: 0.6561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285368  Sterimol/B1: 2.53883  Sterimol/B2: 2.75021  Sterimol/B3: 5.03326
  Sterimol/B4: 5.82108  Sterimol/L: 10.5437 
 
 Surface and Volume Properties
  Accessible surface: 388.42  Positive charged surface: 232.493  Negative charged surface: 155.926  Volume: 189
  Hydrophobic surface: 171.797  Hydrophilic surface: 216.623
 
 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


MMs03415532
PUBCHEM-ZINC05848912