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PUBCHEM-ZINC03723100

 MMsINC code: MMs03057148
Type: Ionized
Formula: C16H18NO3+
SMILES:   O(C)c1cc(ccc1)C1[NH2+]CCc2c1cc(O)c(O)c2
InChI:   InChI=1/C16H17NO3/c1-20-12-4-2-3-11(7-12)16-13-9-15(19)14(18)8-10(13)5-6-17-16/h2-4,7-9,16-19H,5-6H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.324 g/mol  logS: -2.37924  SlogP: 1.41077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109553  Sterimol/B1: 2.65802  Sterimol/B2: 5.00208  Sterimol/B3: 5.147
  Sterimol/B4: 5.7466  Sterimol/L: 14.2026 
 
 Surface and Volume Properties
  Accessible surface: 501.796  Positive charged surface: 367.97  Negative charged surface: 133.826  Volume: 266.75
  Hydrophobic surface: 369.37  Hydrophilic surface: 132.426
 
 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:


MMs03057147
PUBCHEM-ZINC03723100