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PUBCHEM-ZINC03645144

 MMsINC code: MMs03032609
Type: Ionized
Formula: C11H17O7-
SMILES:   O(C(C(OC)CC=O)C(O)C)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C11H18O7/c1-7(13)11(8(17-2)5-6-12)18-10(16)4-3-9(14)15/h6-8,11,13H,3-5H2,1-2H3,(H,14,15)/p-1/t7-,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=25.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.25 g/mol  logS: -0.20062  SlogP: -1.5869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206696  Sterimol/B1: 2.53969  Sterimol/B2: 4.09861  Sterimol/B3: 4.33465
  Sterimol/B4: 6.74686  Sterimol/L: 12.9577 
 
 Surface and Volume Properties
  Accessible surface: 482.178  Positive charged surface: 300.939  Negative charged surface: 181.238  Volume: 237.625
  Hydrophobic surface: 253.221  Hydrophilic surface: 228.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03032608
PUBCHEM-ZINC03645144