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PUBCHEM-ZINC05132486

 MMsINC code: MMs03207441
Type: Ionized
Formula: C20H23O7-
SMILES:   O1C/2=CC(=O)C1(C)C([O-])C(OC(=O)CC(C)C)C1C(OC(=O)C1=C)\C=C\2
/C
InChI:   InChI=1/C20H23O7/c1-9(2)6-15(22)26-17-16-11(4)19(24)25-13(16)7-10(3)12-8-14(21)20(5,27-12)18(17)23/h7-9,13,16-18H,4,6H2,1-3,5H3/q-1/b10-7-/t13-,16+,17+,18-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=85.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.397 g/mol  logS: -3.99781  SlogP: 2.043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.398617  Sterimol/B1: 2.3966  Sterimol/B2: 3.16708  Sterimol/B3: 8.02647
  Sterimol/B4: 8.34489  Sterimol/L: 12.8932 
 
 Surface and Volume Properties
  Accessible surface: 583.233  Positive charged surface: 336.037  Negative charged surface: 247.195  Volume: 350.875
  Hydrophobic surface: 348.727  Hydrophilic surface: 234.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03207440
PUBCHEM-ZINC05132486