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ENAMINE-ZINC03245700

 MMsINC code: MMs01327493
Type: Neutral
Formula: C27H24N2O5
SMILES:   O(CC)c1ccccc1NC(=O)C(OC(=O)/C(=C\c1ccc(OC)cc1)/C#N)c1ccccc1
InChI:   InChI=1/C27H24N2O5/c1-3-33-24-12-8-7-11-23(24)29-26(30)25(20-9-5-4-6-10-20)34-27(31)21(18-28)17-19-13-15-22(32-2)16-14-19/h4-17,25H,3H2,1-2H3,(H,29,30)/b21-17+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.498 g/mol  logS: -6.85169  SlogP: 5.01958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361492  Sterimol/B1: 3.34065  Sterimol/B2: 4.96322  Sterimol/B3: 5.01928
  Sterimol/B4: 7.92387  Sterimol/L: 22.2393 
 
 Surface and Volume Properties
  Accessible surface: 784.488  Positive charged surface: 478.721  Negative charged surface: 305.767  Volume: 436.625
  Hydrophobic surface: 639.292  Hydrophilic surface: 145.196
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.