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APOLLO-ZINC00158539

 MMsINC code: MMs00044955
Type: Ionized
Formula: C9H12NO2+
SMILES:   O1c2c(OCC1C[NH3+])cccc2
InChI:   InChI=1/C9H11NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6,10H2/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.30145  SlogP: 0.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512053  Sterimol/B1: 2.7038  Sterimol/B2: 3.00868  Sterimol/B3: 3.93541
  Sterimol/B4: 4.12732  Sterimol/L: 11.5667 
 
 Surface and Volume Properties
  Accessible surface: 365.851  Positive charged surface: 274.381  Negative charged surface: 91.4703  Volume: 164.875
  Hydrophobic surface: 273.141  Hydrophilic surface: 92.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00044954
APOLLO-ZINC00158539