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ASINEX-ZINC04122464

MMsINC code: MMs00305352

Type: Neutral
Formula: C20H23NO4
SMILES:   O1c2c(OCC1C(NC(=O)c1ccc(OCCC)cc1)C)cccc2
InChI:   InChI=1/C20H23NO4/c1-3-12-23-16-10-8-15(9-11-16)20(22)21-14(2)19-13-24-17-6-4-5-7-18(17)25-19/h4-11,14,19H,3,12-13H2,1-2H3,(H,21,22)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.3882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -4.48152  SlogP: 3.4337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278889  Sterimol/B1: 3.00325  Sterimol/B2: 3.3497  Sterimol/B3: 3.55475
  Sterimol/B4: 7.95899  Sterimol/L: 18.5803 
 
 Surface and Volume Properties
  Accessible surface: 639.985  Positive charged surface: 414.727  Negative charged surface: 225.258  Volume: 337.375
  Hydrophobic surface: 546.882  Hydrophilic surface: 93.103
 
 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.