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PUBCHEM-ZINC04097684

 MMsINC code: MMs03090552
Type: Neutral
Formula: C11H18O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(=O)C(CCO)=C
InChI:   InChI=1/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=73.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.257 g/mol  logS: 0.45404  SlogP: -2.7319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136349  Sterimol/B1: 2.097  Sterimol/B2: 3.79863  Sterimol/B3: 5.49598
  Sterimol/B4: 6.45322  Sterimol/L: 12.8131 
 
 Surface and Volume Properties
  Accessible surface: 497.544  Positive charged surface: 348.892  Negative charged surface: 148.652  Volume: 242.125
  Hydrophobic surface: 210.328  Hydrophilic surface: 287.216
 
 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


MMs03090553
PUBCHEM-ZINC04097684