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PUBCHEM-ZINC03627429

 MMsINC code: MMs03026209
Type: Neutral
Formula: C16H23NO2
SMILES:   Oc1ccc(cc1CC)C(=O)CCN1CCCCC1
InChI:   InChI=1/C16H23NO2/c1-2-13-12-14(6-7-15(13)18)16(19)8-11-17-9-4-3-5-10-17/h6-7,12,18H,2-5,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.53749  SlogP: 3.01327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396183  Sterimol/B1: 2.2185  Sterimol/B2: 3.08715  Sterimol/B3: 4.21546
  Sterimol/B4: 5.1786  Sterimol/L: 16.741 
 
 Surface and Volume Properties
  Accessible surface: 529.84  Positive charged surface: 384.955  Negative charged surface: 144.885  Volume: 276.625
  Hydrophobic surface: 435.071  Hydrophilic surface: 94.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03026210
PUBCHEM-ZINC03627429