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APOLLO-ZINC00239446

 MMsINC code: MMs00048553
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(=O)c1ccc(N2CCCCC2)cc1
InChI:   InChI=1/C12H15NO2/c14-12(15)10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.03584  SlogP: 2.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440141  Sterimol/B1: 2.40444  Sterimol/B2: 2.70615  Sterimol/B3: 3.32598
  Sterimol/B4: 4.98551  Sterimol/L: 13.8108 
 
 Surface and Volume Properties
  Accessible surface: 412.709  Positive charged surface: 281.533  Negative charged surface: 131.176  Volume: 203.5
  Hydrophobic surface: 305.761  Hydrophilic surface: 106.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00048554
APOLLO-ZINC00239446