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CHEMBRIDGE-ZINC04884495

 MMsINC code: MMs00808616
Type: Tautomer
Formula: C24H26N2O5
SMILES:   O1c2cc(ccc2OC1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)
C
InChI:   InChI=1/C24H26N2O5/c1-14-5-6-15(2)17(11-14)22(27)20-21(16-7-8-18-19(12-16)31-13-30-18)26(10-9-25(3)4)24(29)23(20)28/h5-8,11-12,21,27H,9-10,13H2,1-4H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -4.66343  SlogP: 3.11094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173558  Sterimol/B1: 2.14572  Sterimol/B2: 5.62468  Sterimol/B3: 7.42718
  Sterimol/B4: 8.05298  Sterimol/L: 16.4931 
 
 Surface and Volume Properties
  Accessible surface: 693.065  Positive charged surface: 483.158  Negative charged surface: 209.907  Volume: 402.75
  Hydrophobic surface: 552.377  Hydrophilic surface: 140.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00808613
CHEMBRIDGE-ZINC04884495