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PUBCHEM-ZINC05506878

 MMsINC code: MMs03290949
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C24H27NO4/c1-15-8-7-11-19(16(15)2)25-22(26)14-28-24(27)23-17-9-3-5-12-20(17)29-21-13-6-4-10-18(21)23/h3-6,9-10,12-13,15-16,19,23H,7-8,11,14H2,1-2H3,(H,25,26)/t15-,16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -6.38019  SlogP: 4.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476755  Sterimol/B1: 2.03389  Sterimol/B2: 4.96354  Sterimol/B3: 5.08724
  Sterimol/B4: 6.73122  Sterimol/L: 18.3294 
 
 Surface and Volume Properties
  Accessible surface: 677.318  Positive charged surface: 438.226  Negative charged surface: 239.092  Volume: 383.625
  Hydrophobic surface: 579.352  Hydrophilic surface: 97.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.