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PUBCHEM-ZINC06634467

 MMsINC code: MMs03831158
Type: Neutral
Formula: C16H22O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)C)C(O)=O
InChI:   InChI=1/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9-,10+,11+,12+,13+,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=115.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.343 g/mol  logS: -0.11705  SlogP: -1.2899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729959  Sterimol/B1: 2.3225  Sterimol/B2: 2.93481  Sterimol/B3: 3.83136
  Sterimol/B4: 8.80292  Sterimol/L: 13.941 
 
 Surface and Volume Properties
  Accessible surface: 561.001  Positive charged surface: 408.453  Negative charged surface: 152.548  Volume: 309
  Hydrophobic surface: 293.508  Hydrophilic surface: 267.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03831159
PUBCHEM-ZINC06634467