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CHEMBRIDGE-ZINC05013876

 MMsINC code: MMs00826622
Type: Neutral
Formula: C15H21NO2
SMILES:   O(CCN1CCCCC1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C15H21NO2/c1-13(17)14-5-7-15(8-6-14)18-12-11-16-9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.39957  SlogP: 2.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910831  Sterimol/B1: 3.3242  Sterimol/B2: 3.57974  Sterimol/B3: 4.15154
  Sterimol/B4: 4.60046  Sterimol/L: 15.7471 
 
 Surface and Volume Properties
  Accessible surface: 510.805  Positive charged surface: 364.995  Negative charged surface: 145.811  Volume: 260.375
  Hydrophobic surface: 465.327  Hydrophilic surface: 45.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00826623
CHEMBRIDGE-ZINC05013876