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NCID-ZINC01668943

 MMsINC code: MMs02305042
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)CC([NH3+])C
InChI:   InChI=1/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.56523  SlogP: 0.88527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895438  Sterimol/B1: 2.94645  Sterimol/B2: 3.74308  Sterimol/B3: 5.75718
  Sterimol/B4: 5.97489  Sterimol/L: 13.4206 
 
 Surface and Volume Properties
  Accessible surface: 475.56  Positive charged surface: 416.188  Negative charged surface: 59.3714  Volume: 237.625
  Hydrophobic surface: 381.121  Hydrophilic surface: 94.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02305041
NCID-ZINC01668943