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NCID-ZINC01601469

 MMsINC code: MMs02254375
Type: Ionized
Formula: C15H18NO2+
SMILES:   OC(C([NH3+])CO)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H17NO2/c16-14(10-17)15(18)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-15,17-18H,10,16H2/p+1/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.314 g/mol  logS: -3.04671  SlogP: 1.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600722  Sterimol/B1: 2.66005  Sterimol/B2: 3.59664  Sterimol/B3: 4.10412
  Sterimol/B4: 4.17546  Sterimol/L: 16.2621 
 
 Surface and Volume Properties
  Accessible surface: 484.473  Positive charged surface: 329.64  Negative charged surface: 150.624  Volume: 251.75
  Hydrophobic surface: 349.793  Hydrophilic surface: 134.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02254374
NCID-ZINC01601469