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ENAMINE-ZINC03390707

 MMsINC code: MMs01413299
Type: Neutral
Formula: C18H31NO2
SMILES:   O(CC(O)CNC(CCC(C)C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H31NO2/c1-13(2)6-7-16(5)19-11-17(20)12-21-18-9-14(3)8-15(4)10-18/h8-10,13,16-17,19-20H,6-7,11-12H2,1-5H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -4.34935  SlogP: 3.45744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706975  Sterimol/B1: 2.20826  Sterimol/B2: 3.3639  Sterimol/B3: 6.07736
  Sterimol/B4: 6.22211  Sterimol/L: 18.1327 
 
 Surface and Volume Properties
  Accessible surface: 636.721  Positive charged surface: 451.536  Negative charged surface: 185.185  Volume: 332.625
  Hydrophobic surface: 520.222  Hydrophilic surface: 116.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01413300
ENAMINE-ZINC03390707