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ASINEX-ZINC00292658

 MMsINC code: MMs00111117
Type: Ionized
Formula: C18H24NO4+
SMILES:   O(C)c1cc(cc(OC)c1)C[NH2+]Cc1cc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -3.07041  SlogP: 2.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101827  Sterimol/B1: 2.47063  Sterimol/B2: 2.54893  Sterimol/B3: 5.48935
  Sterimol/B4: 7.62658  Sterimol/L: 16.1739 
 
 Surface and Volume Properties
  Accessible surface: 635.324  Positive charged surface: 524.839  Negative charged surface: 110.485  Volume: 327.5
  Hydrophobic surface: 567.781  Hydrophilic surface: 67.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00111116
ASINEX-ZINC00292658