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ENAMINE-ZINC03479027

 MMsINC code: MMs01465099
Type: Neutral
Formula: C25H23NO5
SMILES:   O(CC(OCC(=O)NC(C)c1ccccc1)=O)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C25H23NO5/c1-18(19-8-4-2-5-9-19)26-23(27)16-31-24(28)17-30-22-14-12-21(13-15-22)25(29)20-10-6-3-7-11-20/h2-15,18H,16-17H2,1H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.18392  SlogP: 3.8125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0181083  Sterimol/B1: 2.2943  Sterimol/B2: 2.42538  Sterimol/B3: 4.90179
  Sterimol/B4: 6.41393  Sterimol/L: 25.2149 
 
 Surface and Volume Properties
  Accessible surface: 752.043  Positive charged surface: 426.437  Negative charged surface: 325.606  Volume: 403
  Hydrophobic surface: 603.874  Hydrophilic surface: 148.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.