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NCID-ZINC05781623

 MMsINC code: MMs02497420
Type: Neutral
Formula: C17H22F2N2O7
SMILES:   FC1C(OC(=O)CCC)C(OC1N1C=C(F)C(=O)NC1=O)COC(=O)CCC
InChI:   InChI=1/C17H22F2N2O7/c1-3-5-11(22)26-8-10-14(28-12(23)6-4-2)13(19)16(27-10)21-7-9(18)15(24)20-17(21)25/h7,10,13-14,16H,3-6,8H2,1-2H3,(H,20,24,25)/t10-,13+,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.366 g/mol  logS: -3.45724  SlogP: 1.9961  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0716297  Sterimol/B1: 3.45621  Sterimol/B2: 3.87769  Sterimol/B3: 4.16714
  Sterimol/B4: 11.3632  Sterimol/L: 17.2452 
 
 Surface and Volume Properties
  Accessible surface: 669.215  Positive charged surface: 428.713  Negative charged surface: 240.502  Volume: 343.875
  Hydrophobic surface: 423.915  Hydrophilic surface: 245.3
 
 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.