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ACROSORGANICS-ZINC00056410

 MMsINC code: MMs00003105
Type: Ionized
Formula: C17H20NO4+
SMILES:   Oc1cc(ccc1O)CC1[NH+](CCc2c1cc(O)c(O)c2)C
InChI:   InChI=1/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.35 g/mol  logS: -1.79738  SlogP: 0.95904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283804  Sterimol/B1: 2.17699  Sterimol/B2: 3.59031  Sterimol/B3: 4.79646
  Sterimol/B4: 8.32127  Sterimol/L: 13.1362 
 
 Surface and Volume Properties
  Accessible surface: 508.284  Positive charged surface: 351.857  Negative charged surface: 156.427  Volume: 289
  Hydrophobic surface: 304.597  Hydrophilic surface: 203.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00003104
ACROSORGANICS-ZINC00056410