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PUBCHEM-ZINC04102165

 MMsINC code: MMs03091667
Type: Ionized
Formula: C16H21O9-
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)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=65.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.335 g/mol  logS: -0.3775  SlogP: -2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949356  Sterimol/B1: 2.12623  Sterimol/B2: 3.10765  Sterimol/B3: 4.43565
  Sterimol/B4: 8.22122  Sterimol/L: 14.0676 
 
 Surface and Volume Properties
  Accessible surface: 551.4  Positive charged surface: 341.851  Negative charged surface: 209.549  Volume: 307.75
  Hydrophobic surface: 298.288  Hydrophilic surface: 253.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 2  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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Parent related molecule:


MMs03091666
PUBCHEM-ZINC04102165