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ENAMINE-ZINC02639667

 MMsINC code: MMs01268250
Type: Neutral
Formula: C21H24N2O7
SMILES:   O(C)c1c(OC)cc(cc1OC)CCC(OCC(=O)Nc1ccc(cc1)C(=O)N)=O
InChI:   InChI=1/C21H24N2O7/c1-27-16-10-13(11-17(28-2)20(16)29-3)4-9-19(25)30-12-18(24)23-15-7-5-14(6-8-15)21(22)26/h5-8,10-11H,4,9,12H2,1-3H3,(H2,22,26)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -4.10969  SlogP: 1.92577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0499238  Sterimol/B1: 2.44143  Sterimol/B2: 3.52913  Sterimol/B3: 4.83187
  Sterimol/B4: 8.93927  Sterimol/L: 22.9654 
 
 Surface and Volume Properties
  Accessible surface: 732.298  Positive charged surface: 535.352  Negative charged surface: 196.946  Volume: 386.875
  Hydrophobic surface: 521.666  Hydrophilic surface: 210.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.