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PUBCHEM-ZINC05360194

 MMsINC code: MMs03248327
Type: Neutral
Formula: C11H18O8
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC(=O)CC(C)C
InChI:   InChI=1/C11H18O8/c1-4(2)3-5(12)18-11-8(15)6(13)7(14)9(19-11)10(16)17/h4,6-9,11,13-15H,3H2,1-2H3,(H,16,17)/t6-,7-,8+,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=66.3663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.257 g/mol  logS: -0.79871  SlogP: -1.5321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696533  Sterimol/B1: 2.56  Sterimol/B2: 4.14653  Sterimol/B3: 4.91209
  Sterimol/B4: 5.11653  Sterimol/L: 14.0471 
 
 Surface and Volume Properties
  Accessible surface: 493.793  Positive charged surface: 333.723  Negative charged surface: 160.07  Volume: 240.375
  Hydrophobic surface: 215.474  Hydrophilic surface: 278.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03248328
PUBCHEM-ZINC05360194