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PUBCHEM-ZINC03732015

 MMsINC code: MMs03061291
Type: Ionized
Formula: C17H20NO3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]CCc2c1cc(O)c(O)c2)C
InChI:   InChI=1/C17H19NO3/c1-10-3-4-16(21-2)13(7-10)17-12-9-15(20)14(19)8-11(12)5-6-18-17/h3-4,7-9,17-20H,5-6H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.351 g/mol  logS: -2.85316  SlogP: 1.71919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27408  Sterimol/B1: 2.22102  Sterimol/B2: 2.54155  Sterimol/B3: 6.01675
  Sterimol/B4: 8.07278  Sterimol/L: 12.7613 
 
 Surface and Volume Properties
  Accessible surface: 524.198  Positive charged surface: 391.233  Negative charged surface: 132.965  Volume: 286.875
  Hydrophobic surface: 405.063  Hydrophilic surface: 119.135
 
 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:


MMs03061290
PUBCHEM-ZINC03732015