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ACROSORGANICS-ZINC00164573

 MMsINC code: MMs00006204
Type: Ionized
Formula: C8H12NO+
SMILES:   O(C)c1ccccc1C[NH3+]
InChI:   InChI=1/C8H11NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,6,9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.19 g/mol  logS: -1.07579  SlogP: 0.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879557  Sterimol/B1: 1.969  Sterimol/B2: 2.74535  Sterimol/B3: 2.96343
  Sterimol/B4: 6.8413  Sterimol/L: 9.55989 
 
 Surface and Volume Properties
  Accessible surface: 343.021  Positive charged surface: 271.617  Negative charged surface: 71.4034  Volume: 149.75
  Hydrophobic surface: 271.611  Hydrophilic surface: 71.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00006203
ACROSORGANICS-ZINC00164573