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NCID-ZINC05925003

 MMsINC code: MMs02511979
Type: Neutral
Formula: C17H28O8
SMILES:   O1C(C(OC1(C)C)CO)C12OC(OC1C1OC(OC1CO2)(C)C)(C)C
InChI:   InChI=1/C17H28O8/c1-14(2)21-10-8-19-17(12-9(7-18)20-15(3,4)23-12)13(11(10)22-14)24-16(5,6)25-17/h9-13,18H,7-8H2,1-6H3/t9-,10+,11+,12+,13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.403 g/mol  logS: -3.16894  SlogP: 0.8969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241265  Sterimol/B1: 3.35387  Sterimol/B2: 4.15009  Sterimol/B3: 4.45994
  Sterimol/B4: 7.65014  Sterimol/L: 13.495 
 
 Surface and Volume Properties
  Accessible surface: 560.388  Positive charged surface: 386.55  Negative charged surface: 173.838  Volume: 329
  Hydrophobic surface: 347.011  Hydrophilic surface: 213.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.