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ASINEX-ZINC04476005

 MMsINC code: MMs00339692
Type: Neutral
Formula: C24H31NO6
SMILES:   O1CCC(CC1)(C(=O)NCCc1cc(OC)c(OC)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H31NO6/c1-27-19-7-5-17(15-21(19)29-3)9-12-25-23(26)24(10-13-31-14-11-24)18-6-8-20(28-2)22(16-18)30-4/h5-8,15-16H,9-14H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.513 g/mol  logS: -4.06751  SlogP: 3.12807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122225  Sterimol/B1: 4.30058  Sterimol/B2: 5.00538  Sterimol/B3: 5.72931
  Sterimol/B4: 6.69622  Sterimol/L: 18.4371 
 
 Surface and Volume Properties
  Accessible surface: 740.472  Positive charged surface: 603.217  Negative charged surface: 137.255  Volume: 418.125
  Hydrophobic surface: 673.823  Hydrophilic surface: 66.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.