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APOLLO-ZINC00158517

 MMsINC code: MMs00044951
Type: Ionized
Formula: C9H12NO+
SMILES:   O1CCc2cc(ccc12)C[NH3+]
InChI:   InChI=1/C9H11NO/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-2,5H,3-4,6,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.201 g/mol  logS: -1.25966  SlogP: 0.62977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071201  Sterimol/B1: 2.52377  Sterimol/B2: 2.77713  Sterimol/B3: 2.9296
  Sterimol/B4: 4.93652  Sterimol/L: 11.3034 
 
 Surface and Volume Properties
  Accessible surface: 349.132  Positive charged surface: 274.13  Negative charged surface: 75.0019  Volume: 156.625
  Hydrophobic surface: 254.067  Hydrophilic surface: 95.065
 
 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:


MMs00044950
APOLLO-ZINC00158517