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IFLAB-ZINC04317651

 MMsINC code: MMs02040752
Type: Neutral
Formula: C21H20N2O6
SMILES:   OC=1C=C(NC(=O)C=1C(C=1C(=O)NC(=CC=1O)C)c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C21H20N2O6/c1-10-8-14(24)17(19(26)22-10)16(18-15(25)9-11(2)23-20(18)27)12-4-6-13(7-5-12)21(28)29-3/h4-9,16H,1-3H3,(H2,22,24,26)(H2,23,25,27)

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Potential Energy
Epot(MMFF94)=122.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -3.85546  SlogP: 2.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167129  Sterimol/B1: 2.37063  Sterimol/B2: 2.83089  Sterimol/B3: 5.48045
  Sterimol/B4: 11.5239  Sterimol/L: 14.8498 
 
 Surface and Volume Properties
  Accessible surface: 627.935  Positive charged surface: 419.216  Negative charged surface: 208.72  Volume: 354.375
  Hydrophobic surface: 430.141  Hydrophilic surface: 197.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.