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NCID-ZINC06041916

 MMsINC code: MMs02520072
Type: Neutral
Formula: C21H18N2O6
SMILES:   Oc1cc(ccc1)C1CC(=O)CC(C12C(=O)NC(=O)NC2=O)c1cc(O)ccc1
InChI:   InChI=1/C21H18N2O6/c24-13-5-1-3-11(7-13)16-9-15(26)10-17(12-4-2-6-14(25)8-12)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+

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Potential Energy
Epot(MMFF94)=73.089 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: 0.207185  Sterimol/B1: 2.93636  Sterimol/B2: 4.2078  Sterimol/B3: 5.08995
  Sterimol/B4: 7.1741  Sterimol/L: 14.6944 
 
 Surface and Volume Properties
  Accessible surface: 558.241  Positive charged surface: 312.818  Negative charged surface: 245.423  Volume: 336.75
  Hydrophobic surface: 297.232  Hydrophilic surface: 261.009
 
 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.