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CHEMBRIDGE-ZINC04989525

 MMsINC code: MMs00821806
Type: Ionized
Formula: C15H24NO+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C1CC(CCC1)C
InChI:   InChI=1/C15H23NO/c1-12-4-3-5-14(10-12)16-11-13-6-8-15(17-2)9-7-13/h6-9,12,14,16H,3-5,10-11H2,1-2H3/p+1/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -3.13773  SlogP: 2.6037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538898  Sterimol/B1: 2.49631  Sterimol/B2: 3.01912  Sterimol/B3: 3.71409
  Sterimol/B4: 5.73557  Sterimol/L: 16.4556 
 
 Surface and Volume Properties
  Accessible surface: 506.153  Positive charged surface: 396.444  Negative charged surface: 109.708  Volume: 264.25
  Hydrophobic surface: 457.327  Hydrophilic surface: 48.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00821805
CHEMBRIDGE-ZINC04989525