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ENAMINE-ZINC03276462

 MMsINC code: MMs01345442
Type: Neutral
Formula: C25H25NO4
SMILES:   O(c1ccccc1C(OCC(=O)NC(CCc1ccccc1)C)=O)c1ccccc1
InChI:   InChI=1/C25H25NO4/c1-19(16-17-20-10-4-2-5-11-20)26-24(27)18-29-25(28)22-14-8-9-15-23(22)30-21-12-6-3-7-13-21/h2-15,19H,16-18H2,1H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -6.08024  SlogP: 4.77317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430524  Sterimol/B1: 2.43291  Sterimol/B2: 2.7127  Sterimol/B3: 5.44917
  Sterimol/B4: 8.17059  Sterimol/L: 21.7366 
 
 Surface and Volume Properties
  Accessible surface: 750.475  Positive charged surface: 447.811  Negative charged surface: 302.663  Volume: 402.125
  Hydrophobic surface: 657.71  Hydrophilic surface: 92.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.