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ASINEX-ZINC02314247

 MMsINC code: MMs00268639
Type: Neutral
Formula: C21H25NO5
SMILES:   O1c2c(OCC1CNC(=O)c1cc(OC)c(OCCCC)cc1)cccc2
InChI:   InChI=1/C21H25NO5/c1-3-4-11-25-18-10-9-15(12-20(18)24-2)21(23)22-13-16-14-26-17-7-5-6-8-19(17)27-16/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.71991  SlogP: 3.4439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02556  Sterimol/B1: 2.54898  Sterimol/B2: 2.89347  Sterimol/B3: 3.56525
  Sterimol/B4: 9.59506  Sterimol/L: 19.5582 
 
 Surface and Volume Properties
  Accessible surface: 699.581  Positive charged surface: 498.677  Negative charged surface: 200.905  Volume: 362.125
  Hydrophobic surface: 606.657  Hydrophilic surface: 92.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.