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CHEMBRIDGE-ZINC00945339

 MMsINC code: MMs00646923
Type: Neutral
Formula: C23H22N2O7
SMILES:   O=C1N(C(C(C)C)C(=O)Nc2cc(ccc2C(OC)=O)C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C23H22N2O7/c1-12(2)18(25-20(27)14-7-5-6-8-15(14)21(25)28)19(26)24-17-11-13(22(29)31-3)9-10-16(17)23(30)32-4/h5-12,18H,1-4H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.436 g/mol  logS: -5.42537  SlogP: 2.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177926  Sterimol/B1: 2.83428  Sterimol/B2: 5.07496  Sterimol/B3: 6.84198
  Sterimol/B4: 8.61719  Sterimol/L: 16.2643 
 
 Surface and Volume Properties
  Accessible surface: 706.64  Positive charged surface: 458.239  Negative charged surface: 248.401  Volume: 397.375
  Hydrophobic surface: 529.046  Hydrophilic surface: 177.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.