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ENAMINE-ZINC04995768

 MMsINC code: MMs01573449
Type: Neutral
Formula: C25H29NO4
SMILES:   O(C)c1ccccc1\C=C(/C(OCC(=O)N1CCCCC1CC)=O)\c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-3-21-14-9-10-16-26(21)24(27)18-30-25(28)22(19-11-5-4-6-12-19)17-20-13-7-8-15-23(20)29-2/h4-8,11-13,15,17,21H,3,9-10,14,16,18H2,1-2H3/b22-17+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.45001  SlogP: 4.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405034  Sterimol/B1: 3.52327  Sterimol/B2: 3.55107  Sterimol/B3: 3.75554
  Sterimol/B4: 8.15313  Sterimol/L: 18.1437 
 
 Surface and Volume Properties
  Accessible surface: 714.282  Positive charged surface: 513.634  Negative charged surface: 200.648  Volume: 408.5
  Hydrophobic surface: 635.592  Hydrophilic surface: 78.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.