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ENAMINE-ZINC03302921

 MMsINC code: MMs01359552
Type: Neutral
Formula: C27H22N2O6
SMILES:   O=C1N(C(Cc2ccccc2)C(OCC(=O)Nc2cc(ccc2)C(=O)C)=O)C(=O)c2c1ccc
c2
InChI:   InChI=1/C27H22N2O6/c1-17(30)19-10-7-11-20(15-19)28-24(31)16-35-27(34)23(14-18-8-3-2-4-9-18)29-25(32)21-12-5-6-13-22(21)26(29)33/h2-13,15,23H,14,16H2,1H3,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.481 g/mol  logS: -6.48097  SlogP: 3.27837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442473  Sterimol/B1: 3.2486  Sterimol/B2: 4.52451  Sterimol/B3: 4.87231
  Sterimol/B4: 6.77769  Sterimol/L: 20.3978 
 
 Surface and Volume Properties
  Accessible surface: 763.393  Positive charged surface: 419.977  Negative charged surface: 343.416  Volume: 433.625
  Hydrophobic surface: 597.842  Hydrophilic surface: 165.551
 
 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.