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ENAMINE-ZINC02655461

 MMsINC code: MMs01278527
Type: Neutral
Formula: C25H25NO4
SMILES:   O(c1cc(ccc1)C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O)c1ccccc1
InChI:   InChI=1/C25H25NO4/c1-3-18(2)19-12-14-21(15-13-19)26-24(27)17-29-25(28)20-8-7-11-23(16-20)30-22-9-5-4-6-10-22/h4-16,18H,3,17H2,1-2H3,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.478 g/mol  logS: -7.56533  SlogP: 5.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342694  Sterimol/B1: 2.51508  Sterimol/B2: 3.57661  Sterimol/B3: 5.30256
  Sterimol/B4: 5.51803  Sterimol/L: 23.9567 
 
 Surface and Volume Properties
  Accessible surface: 739.216  Positive charged surface: 445.881  Negative charged surface: 293.336  Volume: 401.75
  Hydrophobic surface: 614.486  Hydrophilic surface: 124.73
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.