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IFLAB-ZINC04304982

 MMsINC code: MMs02038039
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH+]1CC(CC(C1)C)C)c1cccc(C)c1C
InChI:   InChI=1/C18H29NO2/c1-13-8-14(2)10-19(9-13)11-17(20)12-21-18-7-5-6-15(3)16(18)4/h5-7,13-14,17,20H,8-12H2,1-4H3/p+1/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -2.8983  SlogP: 1.60394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432885  Sterimol/B1: 3.01846  Sterimol/B2: 3.50807  Sterimol/B3: 4.11751
  Sterimol/B4: 5.8578  Sterimol/L: 17.6357 
 
 Surface and Volume Properties
  Accessible surface: 588.549  Positive charged surface: 443.03  Negative charged surface: 145.518  Volume: 322.625
  Hydrophobic surface: 512.887  Hydrophilic surface: 75.662
 
 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:


MMs02038038
IFLAB-ZINC04304982