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NCID-ZINC01717226

 MMsINC code: MMs02342718
Type: Neutral
Formula: C13H20O8
SMILES:   O1CC(C(OCC)=O)(C(OCC)=O)C(O)C(O)(CC)C1=O
InChI:   InChI=1/C13H20O8/c1-4-13(18)8(14)12(7-21-11(13)17,9(15)19-5-2)10(16)20-6-3/h8,14,18H,4-7H2,1-3H3/t8-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=87.0859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.295 g/mol  logS: -1.37325  SlogP: -0.8422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17833  Sterimol/B1: 2.79072  Sterimol/B2: 4.47511  Sterimol/B3: 5.36792
  Sterimol/B4: 5.96183  Sterimol/L: 12.7948 
 
 Surface and Volume Properties
  Accessible surface: 498.888  Positive charged surface: 337.026  Negative charged surface: 161.863  Volume: 267.5
  Hydrophobic surface: 286.015  Hydrophilic surface: 212.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02342719
NCID-ZINC01717226