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MDPI-ZINC03852537

 MMsINC code: MMs02183939
Type: Ionized
Formula: C19H27FNO4+
SMILES:   Fc1ccc(cc1)C1C(C(OCC)=O)C([NH2+]C(C)C1C(OCC)=O)C
InChI:   InChI=1/C19H26FNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-7-9-14(20)10-8-13/h7-12,15-17,21H,5-6H2,1-4H3/p+1/t11-,12+,15+,16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.426 g/mol  logS: -3.11898  SlogP: 1.6219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.435511  Sterimol/B1: 2.42914  Sterimol/B2: 4.84761  Sterimol/B3: 5.48315
  Sterimol/B4: 7.6086  Sterimol/L: 12.9286 
 
 Surface and Volume Properties
  Accessible surface: 567.848  Positive charged surface: 391.914  Negative charged surface: 175.933  Volume: 349.125
  Hydrophobic surface: 455.17  Hydrophilic surface: 112.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs02183938
MDPI-ZINC03852537