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ENAMINE-ZINC03223702

 MMsINC code: MMs01314882
Type: Neutral
Formula: C11H14F2NO3+
SMILES:   FC(F)Oc1ccc(cc1)CC([NH3+])C(OC)=O
InChI:   InChI=1/C11H13F2NO3/c1-16-10(15)9(14)6-7-2-4-8(5-3-7)17-11(12)13/h2-5,9,11H,6,14H2,1H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.233 g/mol  logS: -1.6293  SlogP: 1.03387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766825  Sterimol/B1: 2.46399  Sterimol/B2: 2.73643  Sterimol/B3: 3.92243
  Sterimol/B4: 4.76256  Sterimol/L: 15.0889 
 
 Surface and Volume Properties
  Accessible surface: 454.119  Positive charged surface: 299.868  Negative charged surface: 154.252  Volume: 218.625
  Hydrophobic surface: 277.721  Hydrophilic surface: 176.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01314883
ENAMINE-ZINC03223702