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ENAMINE-ZINC04995833

 MMsINC code: MMs01573462
Type: Neutral
Formula: C25H29NO4
SMILES:   O(C)c1ccccc1\C=C(/C(OCC(=O)N1C(CCCC1C)C)=O)\c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-18-10-9-11-19(2)26(18)24(27)17-30-25(28)22(20-12-5-4-6-13-20)16-21-14-7-8-15-23(21)29-3/h4-8,12-16,18-19H,9-11,17H2,1-3H3/b22-16+/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -5.57545  SlogP: 4.5685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544963  Sterimol/B1: 3.55622  Sterimol/B2: 3.91927  Sterimol/B3: 4.36777
  Sterimol/B4: 7.96203  Sterimol/L: 18.2956 
 
 Surface and Volume Properties
  Accessible surface: 699.865  Positive charged surface: 490.345  Negative charged surface: 209.52  Volume: 409.5
  Hydrophobic surface: 609.74  Hydrophilic surface: 90.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.