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PUBCHEM-ZINC05162610

 MMsINC code: MMs03218104
Type: Neutral
Formula: C19H19NO6
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Nc1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C19H19NO6/c21-14-15(22)17(19(24)25)26-18(16(14)23)20-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14-18,20-23H,7H2,(H,24,25)/t14-,15-,16+,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=120.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.362 g/mol  logS: -3.63903  SlogP: 0.56187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600097  Sterimol/B1: 3.2676  Sterimol/B2: 4.20175  Sterimol/B3: 4.38745
  Sterimol/B4: 4.9575  Sterimol/L: 17.4679 
 
 Surface and Volume Properties
  Accessible surface: 592.214  Positive charged surface: 350.075  Negative charged surface: 231.026  Volume: 317.5
  Hydrophobic surface: 364  Hydrophilic surface: 228.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03218105
PUBCHEM-ZINC05162610