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NIH-ZINC04196814

 MMsINC code: MMs02533497
Type: Neutral
Formula: C21H24F4O7
SMILES:   FC(F)(Oc1cc(ccc1)C1C(C(OCC)=O)C(O)(CC(=O)C1C(OCC)=O)C)C(F)F
InChI:   InChI=1/C21H24F4O7/c1-4-30-17(27)15-13(26)10-20(3,29)16(18(28)31-5-2)14(15)11-7-6-8-12(9-11)32-21(24,25)19(22)23/h6-9,14-16,19,29H,4-5,10H2,1-3H3/t14-,15-,16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.408 g/mol  logS: -4.10276  SlogP: 3.9291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219288  Sterimol/B1: 2.77384  Sterimol/B2: 3.26495  Sterimol/B3: 6.4209
  Sterimol/B4: 9.28369  Sterimol/L: 13.962 
 
 Surface and Volume Properties
  Accessible surface: 651.605  Positive charged surface: 365.848  Negative charged surface: 285.757  Volume: 385.625
  Hydrophobic surface: 362.046  Hydrophilic surface: 289.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.