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PUBCHEM-ZINC04637616

 MMsINC code: MMs03144121
Type: Ionized
Formula: C17H28NO2+
SMILES:   O1CCC(CC1C(C)C)(C(C[NH3+])CO)c1ccccc1
InChI:   InChI=1/C17H27NO2/c1-13(2)16-10-17(8-9-20-16,15(11-18)12-19)14-6-4-3-5-7-14/h3-7,13,15-16,19H,8-12,18H2,1-2H3/p+1/t15-,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.416 g/mol  logS: -2.13556  SlogP: 1.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239314  Sterimol/B1: 4.15106  Sterimol/B2: 4.87115  Sterimol/B3: 5.87437
  Sterimol/B4: 6.08865  Sterimol/L: 13.2813 
 
 Surface and Volume Properties
  Accessible surface: 527.301  Positive charged surface: 413.49  Negative charged surface: 113.811  Volume: 302.125
  Hydrophobic surface: 386.242  Hydrophilic surface: 141.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03144120
PUBCHEM-ZINC04637616