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PUBCHEM-ZINC00785815

 MMsINC code: MMs02738186
Type: Ionized
Formula: C19H31N2O4+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(=O)NC(COC)C
InChI:   InChI=1/C19H30N2O4/c1-14(13-23-2)20-19(22)15-7-9-21(10-8-15)12-16-5-6-17(24-3)11-18(16)25-4/h5-6,11,14-15H,7-10,12-13H2,1-4H3,(H,20,22)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.467 g/mol  logS: -2.28398  SlogP: 0.9162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113042  Sterimol/B1: 2.17409  Sterimol/B2: 4.64993  Sterimol/B3: 5.18971
  Sterimol/B4: 6.60517  Sterimol/L: 18.36 
 
 Surface and Volume Properties
  Accessible surface: 669.302  Positive charged surface: 566.463  Negative charged surface: 102.839  Volume: 365.375
  Hydrophobic surface: 584.348  Hydrophilic surface: 84.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02738185
PUBCHEM-ZINC00785815