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ENAMINE-ZINC02640900

 MMsINC code: MMs01268977
Type: Neutral
Formula: C25H25NO4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C(OC(=O)Cc1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C25H25NO4/c1-18(25(28)26-17-20-10-14-23(29-2)15-11-20)30-24(27)16-19-8-12-22(13-9-19)21-6-4-3-5-7-21/h3-15,18H,16-17H2,1-2H3,(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -6.57252  SlogP: 4.41917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0398611  Sterimol/B1: 2.33615  Sterimol/B2: 2.80544  Sterimol/B3: 5.51039
  Sterimol/B4: 7.1265  Sterimol/L: 23.2284 
 
 Surface and Volume Properties
  Accessible surface: 742.414  Positive charged surface: 451.161  Negative charged surface: 280.336  Volume: 403.125
  Hydrophobic surface: 635.869  Hydrophilic surface: 106.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.