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PUBCHEM-ZINC04095571

 MMsINC code: MMs03089432
Type: Ionized
Formula: C17H21O10-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1OC(=O)\C=C\c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C17H21O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-22H,7H2,1-2H3/q-1/b4-3+/t11-,14-,15+,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.345 g/mol  logS: -1.44481  SlogP: -0.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293914  Sterimol/B1: 2.07527  Sterimol/B2: 3.27591  Sterimol/B3: 3.85033
  Sterimol/B4: 9.35455  Sterimol/L: 17.7284 
 
 Surface and Volume Properties
  Accessible surface: 644.045  Positive charged surface: 439.128  Negative charged surface: 204.917  Volume: 331.5
  Hydrophobic surface: 402.929  Hydrophilic surface: 241.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03089431
PUBCHEM-ZINC04095571