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PUBCHEM-ZINC05966947

 MMsINC code: MMs03466757
Type: Ionized
Formula: C19H24NO4+
SMILES:   O(C)c1cc(ccc1O)CC1[NH+](CCc2c1c(O)c(OC)cc2)C
InChI:   InChI=1/C19H23NO4/c1-20-9-8-13-5-7-16(23-2)19(22)18(13)14(20)10-12-4-6-15(21)17(11-12)24-3/h4-7,11,14,21-22H,8-10H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.404 g/mol  logS: -2.62204  SlogP: 1.56504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18107  Sterimol/B1: 2.25621  Sterimol/B2: 3.53695  Sterimol/B3: 5.04012
  Sterimol/B4: 8.23865  Sterimol/L: 16.0483 
 
 Surface and Volume Properties
  Accessible surface: 561.058  Positive charged surface: 450.212  Negative charged surface: 110.846  Volume: 328.125
  Hydrophobic surface: 455.073  Hydrophilic surface: 105.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03466756
PUBCHEM-ZINC05966947