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ENAMINE-ZINC04988738

 MMsINC code: MMs01573012
Type: Neutral
Formula: C21H22FNO5
SMILES:   Fc1ccc(NC(=O)C(OC(=O)c2ccc(OCC3OCCC3)cc2)C)cc1
InChI:   InChI=1/C21H22FNO5/c1-14(20(24)23-17-8-6-16(22)7-9-17)28-21(25)15-4-10-18(11-5-15)27-13-19-3-2-12-26-19/h4-11,14,19H,2-3,12-13H2,1H3,(H,23,24)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.407 g/mol  logS: -5.13063  SlogP: 3.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245122  Sterimol/B1: 2.36836  Sterimol/B2: 2.7662  Sterimol/B3: 4.64409
  Sterimol/B4: 8.0301  Sterimol/L: 21.2173 
 
 Surface and Volume Properties
  Accessible surface: 690.024  Positive charged surface: 425.762  Negative charged surface: 264.262  Volume: 359.875
  Hydrophobic surface: 582.111  Hydrophilic surface: 107.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.