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PUBCHEM-ZINC03598442

 MMsINC code: MMs03018469
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CCc1ccccc1)CC(O)C[NH+]1C(CCC1(C)C)(C)C
InChI:   InChI=1/C19H31NO2/c1-18(2)11-12-19(3,4)20(18)14-17(21)15-22-13-10-16-8-6-5-7-9-16/h5-9,17,21H,10-15H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.09473  SlogP: 1.84247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635594  Sterimol/B1: 2.25086  Sterimol/B2: 3.28457  Sterimol/B3: 4.21947
  Sterimol/B4: 7.09806  Sterimol/L: 18.3223 
 
 Surface and Volume Properties
  Accessible surface: 607.211  Positive charged surface: 437.154  Negative charged surface: 170.057  Volume: 340.75
  Hydrophobic surface: 522.664  Hydrophilic surface: 84.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03018468
PUBCHEM-ZINC03598442