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NCID-ZINC05541583

 MMsINC code: MMs02472082
Type: Neutral
Formula: C16H28O11
SMILES:   O1C(OC2OC(CO)C(O)C(O)(CCC=C)C2O)(CO)C(O)C(O)C1CO
InChI:   InChI=1/C16H28O11/c1-2-3-4-15(24)11(21)9(6-18)25-14(13(15)23)27-16(7-19)12(22)10(20)8(5-17)26-16/h2,8-14,17-24H,1,3-7H2/t8-,9-,10+,11-,12+,13-,14+,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=181.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.389 g/mol  logS: 0.16067  SlogP: -4.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183143  Sterimol/B1: 2.097  Sterimol/B2: 3.7535  Sterimol/B3: 5.87453
  Sterimol/B4: 10.7919  Sterimol/L: 13.4434 
 
 Surface and Volume Properties
  Accessible surface: 614.979  Positive charged surface: 467.13  Negative charged surface: 147.849  Volume: 348
  Hydrophobic surface: 283.983  Hydrophilic surface: 330.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02472083
NCID-ZINC05541583