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PUBCHEM-ZINC02018526

 MMsINC code: MMs02854158
Type: Ionized
Formula: C18H20NO3+
SMILES:   Oc1cc(ccc1O)C(=O)C[NH2+]C1CCc2c(C1)cccc2
InChI:   InChI=1/C18H19NO3/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15/h1-4,6,8,10,15,19-21H,5,7,9,11H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.362 g/mol  logS: -2.92345  SlogP: 1.40134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222615  Sterimol/B1: 3.01685  Sterimol/B2: 3.15097  Sterimol/B3: 3.46521
  Sterimol/B4: 5.71944  Sterimol/L: 17.8608 
 
 Surface and Volume Properties
  Accessible surface: 553.641  Positive charged surface: 353.38  Negative charged surface: 200.261  Volume: 295.75
  Hydrophobic surface: 415.365  Hydrophilic surface: 138.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02854157
PUBCHEM-ZINC02018526