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ASINEX-ZINC00292658

 MMsINC code: MMs00111116
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1cc(cc(OC)c1)CNCc1cc(OC)cc(OC)c1
InChI:   InChI=1/C18H23NO4/c1-20-15-5-13(6-16(9-15)21-2)11-19-12-14-7-17(22-3)10-18(8-14)23-4/h5-10,19H,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -3.0948  SlogP: 3.5436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976477  Sterimol/B1: 2.39878  Sterimol/B2: 2.49122  Sterimol/B3: 5.4892
  Sterimol/B4: 7.10536  Sterimol/L: 16.1857 
 
 Surface and Volume Properties
  Accessible surface: 621.702  Positive charged surface: 502.574  Negative charged surface: 119.128  Volume: 320.5
  Hydrophobic surface: 555.013  Hydrophilic surface: 66.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00111117
ASINEX-ZINC00292658