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SIAL-ZINC03091303

 MMsINC code: MMs03915012
Type: Neutral
Formula: C25H28FNO4
SMILES:   Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\C(O)CC(O)CC(OC)=O)cccc2
InChI:   InChI=1/C25H28FNO4/c1-16(2)27-22-7-5-4-6-21(22)25(17-8-10-18(26)11-9-17)23(27)13-12-19(28)14-20(29)15-24(30)31-3/h4-13,16,19-20,28-29H,14-15H2,1-3H3/b13-12+/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.5 g/mol  logS: -5.66365  SlogP: 4.812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056106  Sterimol/B1: 2.56225  Sterimol/B2: 2.64562  Sterimol/B3: 4.88987
  Sterimol/B4: 9.2373  Sterimol/L: 20.056 
 
 Surface and Volume Properties
  Accessible surface: 713.884  Positive charged surface: 462.943  Negative charged surface: 246.466  Volume: 416.375
  Hydrophobic surface: 552.493  Hydrophilic surface: 161.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.