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PUBCHEM-ZINC03616717

 MMsINC code: MMs03023290
Type: Ionized
Formula: C16H26NO2+
SMILES:   Oc1ccc(cc1)C(O)C([NH+]1CCC(CC1)CC)C
InChI:   InChI=1/C16H25NO2/c1-3-13-8-10-17(11-9-13)12(2)16(19)14-4-6-15(18)7-5-14/h4-7,12-13,16,18-19H,3,8-11H2,1-2H3/p+1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.77925  SlogP: 1.6145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690056  Sterimol/B1: 2.65217  Sterimol/B2: 3.38404  Sterimol/B3: 3.53406
  Sterimol/B4: 4.83514  Sterimol/L: 17.3162 
 
 Surface and Volume Properties
  Accessible surface: 523.988  Positive charged surface: 387.536  Negative charged surface: 136.452  Volume: 289.25
  Hydrophobic surface: 399.823  Hydrophilic surface: 124.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03023289
PUBCHEM-ZINC03616717