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ASINEX-ZINC01381196

 MMsINC code: MMs00253039
Type: Neutral
Formula: C21H25NO6
SMILES:   o1cccc1C(OC(C(=O)NC1CCCCC1)c1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C21H25NO6/c1-25-16-11-10-14(13-18(16)26-2)19(28-21(24)17-9-6-12-27-17)20(23)22-15-7-4-3-5-8-15/h6,9-13,15,19H,3-5,7-8H2,1-2H3,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.432 g/mol  logS: -5.03055  SlogP: 3.7393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193218  Sterimol/B1: 2.27451  Sterimol/B2: 2.54388  Sterimol/B3: 7.0585
  Sterimol/B4: 12.828  Sterimol/L: 15.1031 
 
 Surface and Volume Properties
  Accessible surface: 690.869  Positive charged surface: 476.73  Negative charged surface: 214.138  Volume: 369.75
  Hydrophobic surface: 608.855  Hydrophilic surface: 82.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.