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PUBCHEM-ZINC03799904

 MMsINC code: MMs03076603
Type: Ionized
Formula: C24H27FN3O4-
SMILES:   Fc1ccc(cc1)-c1c2c(nc(C(C)C)c1\C=C\C(O)CC(O)CC(=O)[O-])n(nc2C
)C
InChI:   InChI=1/C24H28FN3O4/c1-13(2)23-19(10-9-17(29)11-18(30)12-20(31)32)22(15-5-7-16(25)8-6-15)21-14(3)27-28(4)24(21)26-23/h5-10,13,17-18,29-30H,11-12H2,1-4H3,(H,31,32)/p-1/b10-9+/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.495 g/mol  logS: -5.70649  SlogP: 2.83052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877538  Sterimol/B1: 2.89164  Sterimol/B2: 3.2355  Sterimol/B3: 4.74973
  Sterimol/B4: 9.83001  Sterimol/L: 18.5609 
 
 Surface and Volume Properties
  Accessible surface: 710.775  Positive charged surface: 465.212  Negative charged surface: 241.307  Volume: 420.375
  Hydrophobic surface: 508.112  Hydrophilic surface: 202.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03076602
PUBCHEM-ZINC03799904