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PUBCHEM-ZINC03870931

 MMsINC code: MMs03080052
Type: Ionized
Formula: C7H9O5-
SMILES:   OC1C(O)CC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,6,8,10H,1-2H2,(H,11,12)/p-1/t3-,4+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=27.0261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.144 g/mol  logS: 0.23789  SlogP: -2.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226075  Sterimol/B1: 2.47602  Sterimol/B2: 2.98739  Sterimol/B3: 3.19946
  Sterimol/B4: 5.63347  Sterimol/L: 9.39868 
 
 Surface and Volume Properties
  Accessible surface: 324.941  Positive charged surface: 178.932  Negative charged surface: 146.009  Volume: 142.875
  Hydrophobic surface: 115.94  Hydrophilic surface: 209.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03080051
PUBCHEM-ZINC03870931