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ENAMINE-ZINC02145655

 MMsINC code: MMs01248175
Type: Ionized
Formula: C13H18O8-2
SMILES:   O(C(=O)C(CCC(=O)[O-])(CCC(=O)[O-])C(OCC)=O)CC
InChI:   InChI=1/C13H20O8/c1-3-20-11(18)13(7-5-9(14)15,8-6-10(16)17)12(19)21-4-2/h3-8H2,1-2H3,(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=15.7005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.279 g/mol  logS: -1.3723  SlogP: -1.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149763  Sterimol/B1: 3.83574  Sterimol/B2: 3.95407  Sterimol/B3: 6.06353
  Sterimol/B4: 6.99675  Sterimol/L: 14.3407 
 
 Surface and Volume Properties
  Accessible surface: 538.196  Positive charged surface: 305.039  Negative charged surface: 233.157  Volume: 272.875
  Hydrophobic surface: 262.858  Hydrophilic surface: 275.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01248174
ENAMINE-ZINC02145655