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KEYORGANICS-ZINC04085010

 MMsINC code: MMs02121429
Type: Ionized
Formula: C14H16NO2+
SMILES:   O(c1ccc(cc1)C[NH3+])c1ccc(OC)cc1
InChI:   InChI=1/C14H15NO2/c1-16-12-6-8-14(9-7-12)17-13-4-2-11(10-15)3-5-13/h2-9H,10,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.287 g/mol  logS: -2.8585  SlogP: 2.4958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521335  Sterimol/B1: 3.19696  Sterimol/B2: 3.64871  Sterimol/B3: 3.65489
  Sterimol/B4: 4.72373  Sterimol/L: 16.6521 
 
 Surface and Volume Properties
  Accessible surface: 485.342  Positive charged surface: 354.714  Negative charged surface: 130.629  Volume: 238.5
  Hydrophobic surface: 395.538  Hydrophilic surface: 89.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02121428
KEYORGANICS-ZINC04085010