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ENAMINE-ZINC02145655

 MMsINC code: MMs01248174
Type: Neutral
Formula: C13H20O8
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)

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Potential Energy
Epot(MMFF94)=16.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.295 g/mol  logS: -0.8514  SlogP: 0.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171463  Sterimol/B1: 3.42899  Sterimol/B2: 4.21003  Sterimol/B3: 7.01317
  Sterimol/B4: 7.01552  Sterimol/L: 14.448 
 
 Surface and Volume Properties
  Accessible surface: 551.773  Positive charged surface: 363.936  Negative charged surface: 187.837  Volume: 269.375
  Hydrophobic surface: 273.598  Hydrophilic surface: 278.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01248175
ENAMINE-ZINC02145655