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ASINEX-ZINC04893388

 MMsINC code: MMs00396809
Type: Neutral
Formula: C24H27NO6
SMILES:   OC1CC(N(C1)C(OCC(C)C)=O)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=O
InChI:   InChI=1/C24H27NO6/c1-16(2)14-31-24(29)25-13-20(26)12-21(25)23(28)30-15-22(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16,20-21,26H,12-15H2,1-2H3/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -5.54656  SlogP: 3.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299067  Sterimol/B1: 3.26293  Sterimol/B2: 3.88352  Sterimol/B3: 4.35318
  Sterimol/B4: 7.82999  Sterimol/L: 22.6278 
 
 Surface and Volume Properties
  Accessible surface: 760.047  Positive charged surface: 466.198  Negative charged surface: 283.677  Volume: 410.625
  Hydrophobic surface: 575.58  Hydrophilic surface: 184.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.