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PUBCHEM-ZINC06037672

 MMsINC code: MMs03507738
Type: Neutral
Formula: C16H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(=O)C=1C2C(C(CC2)C)C(OC=1)O
InChI:   InChI=1/C16H24O9/c1-6-2-3-7-8(5-23-15(22)10(6)7)14(21)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20,22H,2-4H2,1H3/t6-,7-,9+,10+,11+,12-,13+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.359 g/mol  logS: -1.21989  SlogP: -1.7757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106281  Sterimol/B1: 2.2367  Sterimol/B2: 3.86998  Sterimol/B3: 5.30595
  Sterimol/B4: 5.97297  Sterimol/L: 15.2275 
 
 Surface and Volume Properties
  Accessible surface: 574.527  Positive charged surface: 411.736  Negative charged surface: 162.791  Volume: 314
  Hydrophobic surface: 303.497  Hydrophilic surface: 271.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03507739
PUBCHEM-ZINC06037672