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PUBCHEM-ZINC03645144

 MMsINC code: MMs03032608
Type: Neutral
Formula: C11H18O7
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)/t7-,8-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=37.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.258 g/mol  logS: 0.05983  SlogP: -0.2522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160654  Sterimol/B1: 2.50659  Sterimol/B2: 3.77991  Sterimol/B3: 4.40393
  Sterimol/B4: 6.76824  Sterimol/L: 14.4239 
 
 Surface and Volume Properties
  Accessible surface: 490.873  Positive charged surface: 332.039  Negative charged surface: 158.834  Volume: 237.875
  Hydrophobic surface: 257.723  Hydrophilic surface: 233.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03032609
PUBCHEM-ZINC03645144