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IBS-ZINC00110894

 MMsINC code: MMs01730097
Type: Ionized
Formula: C18H24NO4+
SMILES:   O(C)c1cc(ccc1OC)C[NH2+]Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H23NO4/c1-20-15-7-5-13(9-17(15)22-3)11-19-12-14-6-8-16(21-2)18(10-14)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)=86.2757 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: 0.0989223  Sterimol/B1: 2.10846  Sterimol/B2: 3.62129  Sterimol/B3: 5.91842
  Sterimol/B4: 7.10298  Sterimol/L: 17.4276 
 
 Surface and Volume Properties
  Accessible surface: 635.228  Positive charged surface: 529.934  Negative charged surface: 105.294  Volume: 326.625
  Hydrophobic surface: 575.682  Hydrophilic surface: 59.546
 
 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:


MMs01730096
IBS-ZINC00110894