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IBS-ZINC03882706

 MMsINC code: MMs01871881
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)=112.855 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: 0.189302  Sterimol/B1: 2.38405  Sterimol/B2: 4.48678  Sterimol/B3: 4.65211
  Sterimol/B4: 5.49275  Sterimol/L: 13.8515 
 
 Surface and Volume Properties
  Accessible surface: 499.086  Positive charged surface: 341.224  Negative charged surface: 157.863  Volume: 282.875
  Hydrophobic surface: 291.03  Hydrophilic surface: 208.056
 
 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


MMs01871882
IBS-ZINC03882706