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ENAMINE-ZINC06083450

 MMsINC code: MMs01653576
Type: Neutral
Formula: C18H32NO3+
SMILES:   O(CC(O)C[NH2+]CCCOC)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-14-11-15(18(2,3)4)7-8-17(14)22-13-16(20)12-19-9-6-10-21-5/h7-8,11,16,19-20H,6,9-10,12-13H2,1-5H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -3.49973  SlogP: 1.63212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257189  Sterimol/B1: 2.16108  Sterimol/B2: 3.35019  Sterimol/B3: 3.93894
  Sterimol/B4: 6.91815  Sterimol/L: 21.8671 
 
 Surface and Volume Properties
  Accessible surface: 657.196  Positive charged surface: 524.457  Negative charged surface: 132.739  Volume: 345.5
  Hydrophobic surface: 542.263  Hydrophilic surface: 114.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01653577
ENAMINE-ZINC06083450