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PUBCHEM-ZINC06031795

 MMsINC code: MMs03504417
Type: Ionized
Formula: C10H15O7-
SMILES:   O1C(C)C(CC1C(O)(C(OCO)=O)C)C(=O)[O-]
InChI:   InChI=1/C10H16O7/c1-5-6(8(12)13)3-7(17-5)10(2,15)9(14)16-4-11/h5-7,11,15H,3-4H2,1-2H3,(H,12,13)/p-1/t5-,6+,7-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=24.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.223 g/mol  logS: -0.45957  SlogP: -2.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295746  Sterimol/B1: 2.42768  Sterimol/B2: 2.52481  Sterimol/B3: 5.8545
  Sterimol/B4: 6.34547  Sterimol/L: 12.204 
 
 Surface and Volume Properties
  Accessible surface: 434.427  Positive charged surface: 264.12  Negative charged surface: 170.307  Volume: 214.375
  Hydrophobic surface: 193.231  Hydrophilic surface: 241.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs03504416
PUBCHEM-ZINC06031795