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PUBCHEM-ZINC01996178

 MMsINC code: MMs02839289
Type: Ionized
Formula: C12H20NO3+
SMILES:   O(C)c1ccc(OC)cc1C(O)(C[NH2+]C)C
InChI:   InChI=1/C12H19NO3/c1-12(14,8-13-2)10-7-9(15-3)5-6-11(10)16-4/h5-7,13-14H,8H2,1-4H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -1.32642  SlogP: 0.416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110891  Sterimol/B1: 2.12003  Sterimol/B2: 2.65884  Sterimol/B3: 5.51877
  Sterimol/B4: 6.56082  Sterimol/L: 13.8916 
 
 Surface and Volume Properties
  Accessible surface: 469.284  Positive charged surface: 398.182  Negative charged surface: 71.102  Volume: 235.375
  Hydrophobic surface: 367.453  Hydrophilic surface: 101.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02839288
PUBCHEM-ZINC01996178