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OAKWOOD-ZINC04298959

 MMsINC code: MMs02552548
Type: Ionized
Formula: C9H12NO2+
SMILES:   O(C)c1cc(ccc1)C(=O)C[NH3+]
InChI:   InChI=1/C9H11NO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -1.40714  SlogP: 0.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199649  Sterimol/B1: 2.38977  Sterimol/B2: 2.39252  Sterimol/B3: 2.74477
  Sterimol/B4: 5.28584  Sterimol/L: 12.8666 
 
 Surface and Volume Properties
  Accessible surface: 374.543  Positive charged surface: 281.322  Negative charged surface: 93.2214  Volume: 170.625
  Hydrophobic surface: 255.332  Hydrophilic surface: 119.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02552547
OAKWOOD-ZINC04298959