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ENAMINE-ZINC04995820

 MMsINC code: MMs01573454
Type: Neutral
Formula: C24H27NO4
SMILES:   O(C)c1ccccc1\C=C(/C(OCC(=O)N1CC(CCC1)C)=O)\c1ccccc1
InChI:   InChI=1/C24H27NO4/c1-18-9-8-14-25(16-18)23(26)17-29-24(27)21(19-10-4-3-5-11-19)15-20-12-6-7-13-22(20)28-2/h3-7,10-13,15,18H,8-9,14,16-17H2,1-2H3/b21-15+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.1228  SlogP: 4.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379191  Sterimol/B1: 3.4816  Sterimol/B2: 3.7729  Sterimol/B3: 4.91864
  Sterimol/B4: 6.84602  Sterimol/L: 18.9842 
 
 Surface and Volume Properties
  Accessible surface: 689.766  Positive charged surface: 490.72  Negative charged surface: 199.045  Volume: 395.5
  Hydrophobic surface: 600.453  Hydrophilic surface: 89.313
 
 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.