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ACROSORGANICS-ZINC00002233

 MMsINC code: MMs00002697
Type: Ionized
Formula: C8H12NO+
SMILES:   Oc1ccc(cc1)CC[NH3+]
InChI:   InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/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)=21.5644 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: 0.0630326  Sterimol/B1: 2.46194  Sterimol/B2: 2.58734  Sterimol/B3: 2.99499
  Sterimol/B4: 4.92729  Sterimol/L: 11.5386 
 
 Surface and Volume Properties
  Accessible surface: 347.61  Positive charged surface: 252.88  Negative charged surface: 94.7304  Volume: 147.625
  Hydrophobic surface: 216.423  Hydrophilic surface: 131.187
 
 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:


MMs00002696
ACROSORGANICS-ZINC00002233