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CHEMBRIDGE-ZINC04837928

 MMsINC code: MMs00796636
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(C)c1ccc(cc1)C[NH2+]C(CC)CO
InChI:   InChI=1/C12H19NO2/c1-3-11(9-14)13-8-10-4-6-12(15-2)7-5-10/h4-7,11,13-14H,3,8-9H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.47781  SlogP: 0.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875666  Sterimol/B1: 2.39024  Sterimol/B2: 3.55335  Sterimol/B3: 4.03979
  Sterimol/B4: 5.19213  Sterimol/L: 15.3352 
 
 Surface and Volume Properties
  Accessible surface: 467.498  Positive charged surface: 367.13  Negative charged surface: 100.368  Volume: 228.125
  Hydrophobic surface: 376.269  Hydrophilic surface: 91.229
 
 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:


MMs00796635
CHEMBRIDGE-ZINC04837928