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ENAMINE-ZINC04995614

 MMsINC code: MMs01573426
Type: Neutral
Formula: C24H27NO4
SMILES:   O(C)c1ccccc1\C=C(/C(OCC(=O)N1CCCCC1C)=O)\c1ccccc1
InChI:   InChI=1/C24H27NO4/c1-18-10-8-9-15-25(18)23(26)17-29-24(27)21(19-11-4-3-5-12-19)16-20-13-6-7-14-22(20)28-2/h3-7,11-14,16,18H,8-10,15,17H2,1-2H3/b21-16+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.24824  SlogP: 4.18  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463427  Sterimol/B1: 3.23983  Sterimol/B2: 4.18289  Sterimol/B3: 4.19318
  Sterimol/B4: 7.46051  Sterimol/L: 18.255 
 
 Surface and Volume Properties
  Accessible surface: 689.134  Positive charged surface: 494.338  Negative charged surface: 194.795  Volume: 392.25
  Hydrophobic surface: 613.884  Hydrophilic surface: 75.25
 
 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.