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NCID-ZINC01662045

 MMsINC code: MMs02298893
Type: Neutral
Formula: C21H18N2O6
SMILES:   Oc1ccc(cc1)C1CC(=O)CC(C12C(=O)NC(=O)NC2=O)c1ccc(O)cc1
InChI:   InChI=1/C21H18N2O6/c24-13-5-1-11(2-6-13)16-9-15(26)10-17(12-3-7-14(25)8-4-12)21(16)18(27)22-20(29)23-19(21)28/h1-8,16-17,24-25H,9-10H2,(H2,22,23,27,28,29)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=109.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.383 g/mol  logS: -3.08682  SlogP: 1.6805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277008  Sterimol/B1: 4.31913  Sterimol/B2: 4.66487  Sterimol/B3: 5.05032
  Sterimol/B4: 5.34677  Sterimol/L: 14.3959 
 
 Surface and Volume Properties
  Accessible surface: 553.749  Positive charged surface: 322.416  Negative charged surface: 231.333  Volume: 334.75
  Hydrophobic surface: 290.776  Hydrophilic surface: 262.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.