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CHEMBLOCK-ZINC04709642

MMsINC code: MMs00571980

Type: Neutral
Formula: C21H22FNO5
SMILES:   Fc1ccc(OCCn2c3c(cc(O)cc3)c(C(OCCOC)=O)c2C)cc1
InChI:   InChI=1/C21H22FNO5/c1-14-20(21(25)28-12-11-26-2)18-13-16(24)5-8-19(18)23(14)9-10-27-17-6-3-15(22)4-7-17/h3-8,13,24H,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.407 g/mol  logS: -4.1843  SlogP: 3.94302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133459  Sterimol/B1: 2.17519  Sterimol/B2: 6.09047  Sterimol/B3: 6.58169
  Sterimol/B4: 7.47593  Sterimol/L: 17.0178 
 
 Surface and Volume Properties
  Accessible surface: 690.919  Positive charged surface: 435.044  Negative charged surface: 250.339  Volume: 360.875
  Hydrophobic surface: 590.86  Hydrophilic surface: 100.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.