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ASINEX-ZINC00930891

 MMsINC code: MMs00224612
Type: Neutral
Formula: C30H32N2O6
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1ccc(O)cc1)c1ccc(OC)cc1)c
ccc2
InChI:   InChI=1/C30H32N2O6/c1-36-24-17-13-22(14-18-24)32(30(35)27-19-37-25-9-5-6-10-26(25)38-27)28(20-11-15-23(33)16-12-20)29(34)31-21-7-3-2-4-8-21/h5-6,9-18,21,27-28,33H,2-4,7-8,19H2,1H3,(H,31,34)/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.594 g/mol  logS: -6.62496  SlogP: 4.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120221  Sterimol/B1: 2.33799  Sterimol/B2: 3.13389  Sterimol/B3: 5.97712
  Sterimol/B4: 13.4431  Sterimol/L: 19.455 
 
 Surface and Volume Properties
  Accessible surface: 801.999  Positive charged surface: 553.798  Negative charged surface: 248.201  Volume: 488.75
  Hydrophobic surface: 685.071  Hydrophilic surface: 116.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.