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PUBCHEM-ZINC05848823

 MMsINC code: MMs03415466
Type: Ionized
Formula: C9H12ClO4-
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)/p-1/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=13.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.644 g/mol  logS: -1.00803  SlogP: -0.6786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14683  Sterimol/B1: 2.87072  Sterimol/B2: 3.08413  Sterimol/B3: 3.40959
  Sterimol/B4: 5.36026  Sterimol/L: 12.0377 
 
 Surface and Volume Properties
  Accessible surface: 383.358  Positive charged surface: 198.112  Negative charged surface: 185.245  Volume: 185.875
  Hydrophobic surface: 179.941  Hydrophilic surface: 203.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs03415465
PUBCHEM-ZINC05848823