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ENAMINE-ZINC02655941

 MMsINC code: MMs01278900
Type: Neutral
Formula: C19H34NO3+
SMILES:   O(C)c1ccc(cc1)COCC(O)C[NH2+]C(CCCC(C)C)C
InChI:   InChI=1/C19H33NO3/c1-15(2)6-5-7-16(3)20-12-18(21)14-23-13-17-8-10-19(22-4)11-9-17/h8-11,15-16,18,20-21H,5-7,12-14H2,1-4H3/p+1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.485 g/mol  logS: -4.00854  SlogP: 2.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659468  Sterimol/B1: 2.15463  Sterimol/B2: 3.27767  Sterimol/B3: 5.00113
  Sterimol/B4: 7.62512  Sterimol/L: 20.9765 
 
 Surface and Volume Properties
  Accessible surface: 690.494  Positive charged surface: 540.546  Negative charged surface: 149.948  Volume: 362.625
  Hydrophobic surface: 577.497  Hydrophilic surface: 112.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01278901
ENAMINE-ZINC02655941