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IBS-ZINC03882708

 MMsINC code: MMs01871885
Type: Neutral
Formula: C17H15NO6
SMILES:   O1C2C=CC13C(C2C(O)=O)C(=O)N(C3)Cc1cc2OCOc2cc1
InChI:   InChI=1/C17H15NO6/c19-15-14-13(16(20)21)11-3-4-17(14,24-11)7-18(15)6-9-1-2-10-12(5-9)23-8-22-10/h1-5,11,13-14H,6-8H2,(H,20,21)/t11-,13+,14+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=71.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.308 g/mol  logS: -1.9839  SlogP: 1.0483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108931  Sterimol/B1: 2.71881  Sterimol/B2: 3.41907  Sterimol/B3: 4.5428
  Sterimol/B4: 5.65399  Sterimol/L: 15.5909 
 
 Surface and Volume Properties
  Accessible surface: 528.472  Positive charged surface: 344.24  Negative charged surface: 184.233  Volume: 281.75
  Hydrophobic surface: 298.454  Hydrophilic surface: 230.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01871886
IBS-ZINC03882708