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PUBCHEM-ZINC06365237

 MMsINC code: MMs03689238
Type: Neutral
Formula: C24H28FNO4
SMILES:   Fc1ccc(cc1)-c1c2c(n(C(C)C)c1CCC(O)CC(O)CC(O)=O)cccc2
InChI:   InChI=1/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.489 g/mol  logS: -5.00874  SlogP: 4.64297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785235  Sterimol/B1: 2.40036  Sterimol/B2: 2.77773  Sterimol/B3: 5.05645
  Sterimol/B4: 10.8845  Sterimol/L: 18.4952 
 
 Surface and Volume Properties
  Accessible surface: 686.924  Positive charged surface: 405.247  Negative charged surface: 276.802  Volume: 402.25
  Hydrophobic surface: 482.316  Hydrophilic surface: 204.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03689239
PUBCHEM-ZINC06365237