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NCID-ZINC01665754

 MMsINC code: MMs02301887
Type: Ionized
Formula: C14H16NO2+
SMILES:   Oc1ccc(cc1)C([NH3+])Cc1ccc(O)cc1
InChI:   InChI=1/C14H15NO2/c15-14(11-3-7-13(17)8-4-11)9-10-1-5-12(16)6-2-10/h1-8,14,16-17H,9,15H2/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.287 g/mol  logS: -2.13088  SlogP: 1.71897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615747  Sterimol/B1: 2.47665  Sterimol/B2: 2.92889  Sterimol/B3: 4.01364
  Sterimol/B4: 5.10023  Sterimol/L: 15.5804 
 
 Surface and Volume Properties
  Accessible surface: 458.24  Positive charged surface: 292.181  Negative charged surface: 166.058  Volume: 235.375
  Hydrophobic surface: 308.868  Hydrophilic surface: 149.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02301886
NCID-ZINC01665754