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IFLAB-ZINC04852891

 MMsINC code: MMs02066003
Type: Neutral
Formula: C21H20N2O6
SMILES:   O1c2c(cc(cc2)C(OC)=O)C2NC(=O)N(C1(C2)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C21H20N2O6/c1-21-11-16(15-10-13(19(25)28-3)6-9-17(15)29-21)22-20(26)23(21)14-7-4-12(5-8-14)18(24)27-2/h4-10,16H,11H2,1-3H3,(H,22,26)/t16-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -4.78656  SlogP: 3.1249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641741  Sterimol/B1: 2.35233  Sterimol/B2: 2.94311  Sterimol/B3: 6.07234
  Sterimol/B4: 6.90572  Sterimol/L: 20.1145 
 
 Surface and Volume Properties
  Accessible surface: 636.202  Positive charged surface: 440.635  Negative charged surface: 195.567  Volume: 357.25
  Hydrophobic surface: 475.123  Hydrophilic surface: 161.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.