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ACROSORGANICS-ZINC00033882

 MMsINC code: MMs00002856
Type: Ionized
Formula: C8H12NO2+
SMILES:   Oc1cc(ccc1O)CC[NH3+]
InChI:   InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.189 g/mol  logS: -0.36298  SlogP: -0.11783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595868  Sterimol/B1: 2.62202  Sterimol/B2: 2.68037  Sterimol/B3: 3.04779
  Sterimol/B4: 5.37869  Sterimol/L: 11.4969 
 
 Surface and Volume Properties
  Accessible surface: 356.158  Positive charged surface: 259.94  Negative charged surface: 96.2181  Volume: 155.25
  Hydrophobic surface: 187.055  Hydrophilic surface: 169.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00002855
ACROSORGANICS-ZINC00033882