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FDA-ZINC03831238

 MMsINC code: MMs01727174
Type: Ionized
Formula: C19H26NO2+
SMILES:   Oc1ccc(cc1)C(O)C([NH2+]C(CCc1ccccc1)C)C
InChI:   InChI=1/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3/p+1/t14-,15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.22206  SlogP: 2.49427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111296  Sterimol/B1: 2.08647  Sterimol/B2: 3.25793  Sterimol/B3: 6.49761
  Sterimol/B4: 7.52072  Sterimol/L: 16.2232 
 
 Surface and Volume Properties
  Accessible surface: 587.157  Positive charged surface: 378.044  Negative charged surface: 209.113  Volume: 326.625
  Hydrophobic surface: 472.211  Hydrophilic surface: 114.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01727173
FDA-ZINC03831238