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NCID-ZINC04768926

 MMsINC code: MMs02401641
Type: Neutral
Formula: C16H23NO2
SMILES:   O1CC(CNCCCC)C(=O)c2c1c(C)c(cc2)C
InChI:   InChI=1/C16H23NO2/c1-4-5-8-17-9-13-10-19-16-12(3)11(2)6-7-14(16)15(13)18/h6-7,13,17H,4-5,8-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -3.09102  SlogP: 2.88444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104975  Sterimol/B1: 3.105  Sterimol/B2: 3.64417  Sterimol/B3: 4.75384
  Sterimol/B4: 6.47859  Sterimol/L: 15.9607 
 
 Surface and Volume Properties
  Accessible surface: 539.187  Positive charged surface: 392.235  Negative charged surface: 146.953  Volume: 277.75
  Hydrophobic surface: 468.035  Hydrophilic surface: 71.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02401642
NCID-ZINC04768926