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APOLLO-ZINC02574945

 MMsINC code: MMs00054954
Type: Neutral
Formula: C11H13NO2
SMILES:   OC(=O)c1ccc(N2CCCC2)cc1
InChI:   InChI=1/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -1.83407  SlogP: 1.985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047964  Sterimol/B1: 2.4303  Sterimol/B2: 2.52856  Sterimol/B3: 3.49162
  Sterimol/B4: 4.86836  Sterimol/L: 12.6595 
 
 Surface and Volume Properties
  Accessible surface: 394.11  Positive charged surface: 261.409  Negative charged surface: 132.701  Volume: 188.75
  Hydrophobic surface: 281.852  Hydrophilic surface: 112.258
 
 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


MMs00054955
APOLLO-ZINC02574945