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CHEMBRIDGE-ZINC04027825

 MMsINC code: MMs00759961
Type: Ionized
Formula: C18H24NO4+
SMILES:   O(C)c1cc(ccc1OC)C([NH3+])Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H23NO4/c1-20-15-7-5-12(10-17(15)22-3)9-14(19)13-6-8-16(21-2)18(11-13)23-4/h5-8,10-11,14H,9,19H2,1-4H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.393 g/mol  logS: -3.0563  SlogP: 2.34217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381196  Sterimol/B1: 2.99529  Sterimol/B2: 3.36116  Sterimol/B3: 3.97972
  Sterimol/B4: 7.21585  Sterimol/L: 18.2448 
 
 Surface and Volume Properties
  Accessible surface: 623.614  Positive charged surface: 523.07  Negative charged surface: 100.544  Volume: 326.25
  Hydrophobic surface: 541.975  Hydrophilic surface: 81.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00759960
CHEMBRIDGE-ZINC04027825