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PUBCHEM-ZINC01843583

 MMsINC code: MMs02822623
Type: Ionized
Formula: C17H22NO3+
SMILES:   O(C)c1cccc(C[NH2+]C(C(O)c2ccccc2)C)c1O
InChI:   InChI=1/C17H21NO3/c1-12(16(19)13-7-4-3-5-8-13)18-11-14-9-6-10-15(21-2)17(14)20/h3-10,12,16,18-20H,11H2,1-2H3/p+1/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -2.68199  SlogP: 1.9482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456186  Sterimol/B1: 2.38204  Sterimol/B2: 2.43924  Sterimol/B3: 4.31453
  Sterimol/B4: 6.42064  Sterimol/L: 17.3889 
 
 Surface and Volume Properties
  Accessible surface: 555.357  Positive charged surface: 390.001  Negative charged surface: 165.356  Volume: 296.625
  Hydrophobic surface: 466.558  Hydrophilic surface: 88.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02822622
PUBCHEM-ZINC01843583