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PUBCHEM-ZINC02019294

 MMsINC code: MMs02854959
Type: Ionized
Formula: C16H20NO+
SMILES:   OC(C(C[NH3+])C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(12-17)16(18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,18H,12,17H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.99431  SlogP: 2.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275001  Sterimol/B1: 2.2806  Sterimol/B2: 3.38227  Sterimol/B3: 4.4344
  Sterimol/B4: 8.85317  Sterimol/L: 12.2972 
 
 Surface and Volume Properties
  Accessible surface: 481.016  Positive charged surface: 323.272  Negative charged surface: 157.744  Volume: 267
  Hydrophobic surface: 376.776  Hydrophilic surface: 104.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02854958
PUBCHEM-ZINC02019294