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APOLLO-ZINC02556280

 MMsINC code: MMs00053390
Type: Ionized
Formula: C12H18NO+
SMILES:   O(C)c1ccc(cc1)C1[NH2+]CCCC1
InChI:   InChI=1/C12H17NO/c1-14-11-7-5-10(6-8-11)12-4-2-3-9-13-12/h5-8,12-13H,2-4,9H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.90552  SlogP: 1.5791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955624  Sterimol/B1: 2.53721  Sterimol/B2: 3.4635  Sterimol/B3: 3.84909
  Sterimol/B4: 4.60582  Sterimol/L: 14.2771 
 
 Surface and Volume Properties
  Accessible surface: 423.024  Positive charged surface: 341.4  Negative charged surface: 81.6244  Volume: 211.375
  Hydrophobic surface: 377.388  Hydrophilic surface: 45.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00053389
APOLLO-ZINC02556280