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CHEMBRIDGE-ZINC04986903

 MMsINC code: MMs00820180
Type: Ionized
Formula: C15H24NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]C1CC(CC1)C
InChI:   InChI=1/C15H23NO/c1-12-3-6-14(11-12)16-10-9-13-4-7-15(17-2)8-5-13/h4-5,7-8,12,14,16H,3,6,9-11H2,1-2H3/p+1/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.68398  SlogP: 1.98967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443944  Sterimol/B1: 3.14656  Sterimol/B2: 3.46669  Sterimol/B3: 3.6132
  Sterimol/B4: 4.13016  Sterimol/L: 17.7722 
 
 Surface and Volume Properties
  Accessible surface: 524.72  Positive charged surface: 411.532  Negative charged surface: 113.189  Volume: 264.25
  Hydrophobic surface: 469.816  Hydrophilic surface: 54.904
 
 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:


MMs00820179
CHEMBRIDGE-ZINC04986903