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ENAMINE-ZINC03307061

 MMsINC code: MMs01361778
Type: Neutral
Formula: C19H24NO3+
SMILES:   O1C(C[NH+](CC1C)CC(=O)c1cc2c(cc(OC)cc2)cc1)C
InChI:   InChI=1/C19H23NO3/c1-13-10-20(11-14(2)23-13)12-19(21)17-5-4-16-9-18(22-3)7-6-15(16)8-17/h4-9,13-14H,10-12H2,1-3H3/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -4.43745  SlogP: 1.7232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373001  Sterimol/B1: 2.27649  Sterimol/B2: 2.50961  Sterimol/B3: 4.35383
  Sterimol/B4: 6.67903  Sterimol/L: 19.7085 
 
 Surface and Volume Properties
  Accessible surface: 599.933  Positive charged surface: 425.339  Negative charged surface: 163.521  Volume: 323.25
  Hydrophobic surface: 505.141  Hydrophilic surface: 94.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01361779
ENAMINE-ZINC03307061