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ASINEX-ZINC01650060

 MMsINC code: MMs00255562
Type: Ionized
Formula: C10H16NO3+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH3+]
InChI:   InChI=1/C10H15NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -1.17655  SlogP: 0.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135074  Sterimol/B1: 3.33626  Sterimol/B2: 3.48771  Sterimol/B3: 3.81137
  Sterimol/B4: 5.81403  Sterimol/L: 12.063 
 
 Surface and Volume Properties
  Accessible surface: 414.927  Positive charged surface: 371.55  Negative charged surface: 43.3765  Volume: 200.75
  Hydrophobic surface: 333.639  Hydrophilic surface: 81.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00255561
ASINEX-ZINC01650060