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IBS-ZINC04029289

MMsINC code: MMs01875858

Type: Neutral
Formula: C21H20FNO4
SMILES:   Fc1ccc(cc1)\C=C\C(=O)c1c2c(CN(CC2)C)c(OC)c2OCOc12
InChI:   InChI=1/C21H20FNO4/c1-23-10-9-15-16(11-23)19(25-2)21-20(26-12-27-21)18(15)17(24)8-5-13-3-6-14(22)7-4-13/h3-8H,9-12H2,1-2H3/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.392 g/mol  logS: -4.31929  SlogP: 3.71337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0177622  Sterimol/B1: 2.22494  Sterimol/B2: 2.78752  Sterimol/B3: 3.30634
  Sterimol/B4: 7.63412  Sterimol/L: 17.6476 
 
 Surface and Volume Properties
  Accessible surface: 604.022  Positive charged surface: 421.139  Negative charged surface: 182.883  Volume: 340.125
  Hydrophobic surface: 534.166  Hydrophilic surface: 69.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01875859
IBS-ZINC04029289