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ACDBLOCKS-ZINC02582546

 MMsINC code: MMs00000957
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C(=O)CC([NH3+])c1ccccc1CC)CC
InChI:   InChI=1/C13H19NO2/c1-3-10-7-5-6-8-11(10)12(14)9-13(15)16-4-2/h5-8,12H,3-4,9,14H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -2.63185  SlogP: 1.58067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130143  Sterimol/B1: 2.54288  Sterimol/B2: 3.64729  Sterimol/B3: 3.85701
  Sterimol/B4: 7.57926  Sterimol/L: 14.4792 
 
 Surface and Volume Properties
  Accessible surface: 477.711  Positive charged surface: 339.631  Negative charged surface: 138.079  Volume: 239.875
  Hydrophobic surface: 358.49  Hydrophilic surface: 119.221
 
 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:


MMs00000956
ACDBLOCKS-ZINC02582546