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ENAMINE-ZINC05524389

 MMsINC code: MMs01620059
Type: Neutral
Formula: C18H25NO2
SMILES:   O(C(=O)\C=C\c1ccccc1)C1CCCCC1CN(C)C
InChI:   InChI=1/C18H25NO2/c1-19(2)14-16-10-6-7-11-17(16)21-18(20)13-12-15-8-4-3-5-9-15/h3-5,8-9,12-13,16-17H,6-7,10-11,14H2,1-2H3/b13-12+/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.403 g/mol  logS: -3.51602  SlogP: 3.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697577  Sterimol/B1: 2.21127  Sterimol/B2: 2.5118  Sterimol/B3: 4.65167
  Sterimol/B4: 8.73382  Sterimol/L: 16.1585 
 
 Surface and Volume Properties
  Accessible surface: 579.436  Positive charged surface: 413.955  Negative charged surface: 165.481  Volume: 308.25
  Hydrophobic surface: 548.921  Hydrophilic surface: 30.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01620060
ENAMINE-ZINC05524389