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PUBCHEM-ZINC01852611

 MMsINC code: MMs02826507
Type: Ionized
Formula: C8H12NO+
SMILES:   Oc1ccccc1CC[NH3+]
InChI:   InChI=1/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.19 g/mol  logS: -0.72493  SlogP: 0.17657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069581  Sterimol/B1: 2.54438  Sterimol/B2: 2.76241  Sterimol/B3: 3.10111
  Sterimol/B4: 5.54065  Sterimol/L: 10.9969 
 
 Surface and Volume Properties
  Accessible surface: 342.574  Positive charged surface: 250.496  Negative charged surface: 92.0778  Volume: 149.25
  Hydrophobic surface: 222.99  Hydrophilic surface: 119.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02826506
PUBCHEM-ZINC01852611