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CHEMBRIDGE-ZINC04021490

 MMsINC code: MMs00759736
Type: Neutral
Formula: C16H23NO
SMILES:   OC(CN(CC1CCC=CC1)C)c1ccccc1
InChI:   InChI=1/C16H23NO/c1-17(12-14-8-4-2-5-9-14)13-16(18)15-10-6-3-7-11-15/h2-4,6-7,10-11,14,16,18H,5,8-9,12-13H2,1H3/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.06384  SlogP: 3.1036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804544  Sterimol/B1: 2.34575  Sterimol/B2: 2.39011  Sterimol/B3: 4.7635
  Sterimol/B4: 5.90702  Sterimol/L: 16.1262 
 
 Surface and Volume Properties
  Accessible surface: 510.328  Positive charged surface: 356.896  Negative charged surface: 153.432  Volume: 269.625
  Hydrophobic surface: 445.461  Hydrophilic surface: 64.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00759737
CHEMBRIDGE-ZINC04021490