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PUBCHEM-ZINC02018187

 MMsINC code: MMs02853887
Type: Ionized
Formula: C12H18NO3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C1CC1[NH3+]
InChI:   InChI=1/C12H17NO3/c1-14-10-4-7(8-6-9(8)13)5-11(15-2)12(10)16-3/h4-5,8-9H,6,13H2,1-3H3/p+1/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -1.46319  SlogP: 0.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183659  Sterimol/B1: 2.28464  Sterimol/B2: 2.507  Sterimol/B3: 4.4639
  Sterimol/B4: 9.39966  Sterimol/L: 11.9141 
 
 Surface and Volume Properties
  Accessible surface: 464.011  Positive charged surface: 413.081  Negative charged surface: 50.9303  Volume: 230.75
  Hydrophobic surface: 364.485  Hydrophilic surface: 99.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02853886
PUBCHEM-ZINC02018187