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IFLAB-ZINC02701419

 MMsINC code: MMs01996208
Type: Ionized
Formula: C15H24NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1cc(ccc1)C
InChI:   InChI=1/C15H23NO2/c1-12-5-4-8-15(9-12)18-11-14(17)10-16-13-6-2-3-7-13/h4-5,8-9,13-14,16-17H,2-3,6-7,10-11H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.362 g/mol  logS: -2.40511  SlogP: 1.24072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348741  Sterimol/B1: 2.35758  Sterimol/B2: 3.07831  Sterimol/B3: 3.92545
  Sterimol/B4: 5.76883  Sterimol/L: 17.5397 
 
 Surface and Volume Properties
  Accessible surface: 541.335  Positive charged surface: 405.637  Negative charged surface: 135.698  Volume: 270
  Hydrophobic surface: 483.521  Hydrophilic surface: 57.814
 
 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:


MMs01996207
IFLAB-ZINC02701419