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IBS-ZINC04029431

 MMsINC code: MMs01875942
Type: Neutral
Formula: C21H20FNO4
SMILES:   Fc1cc(ccc1)\C=C\C(=O)c1c2c(CN(CC2)C)c(OC)c2OCOc12
InChI:   InChI=1/C21H20FNO4/c1-23-9-8-15-16(11-23)19(25-2)21-20(26-12-27-21)18(15)17(24)7-6-13-4-3-5-14(22)10-13/h3-7,10H,8-9,11-12H2,1-2H3/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.27 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: 0.0178494  Sterimol/B1: 2.22447  Sterimol/B2: 2.79155  Sterimol/B3: 3.30669
  Sterimol/B4: 7.62331  Sterimol/L: 17.3884 
 
 Surface and Volume Properties
  Accessible surface: 605.251  Positive charged surface: 421.709  Negative charged surface: 183.542  Volume: 338.75
  Hydrophobic surface: 535.394  Hydrophilic surface: 69.857
 
 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


MMs01875943
IBS-ZINC04029431