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PUBCHEM-ZINC05849674

 MMsINC code: MMs03416010
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)=25.9944 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: 0.10184  Sterimol/B1: 2.56663  Sterimol/B2: 3.01659  Sterimol/B3: 3.39372
  Sterimol/B4: 5.47469  Sterimol/L: 12.8473 
 
 Surface and Volume Properties
  Accessible surface: 397.498  Positive charged surface: 237.967  Negative charged surface: 159.532  Volume: 190.375
  Hydrophobic surface: 172.876  Hydrophilic surface: 224.622
 
 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


MMs03416011
PUBCHEM-ZINC05849674