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PUBCHEM-ZINC04548261

 MMsINC code: MMs03132128
Type: Neutral
Formula: C13H18FN3O7
SMILES:   FC1=CN(C2OC(C(O)C(=O)NCCC)C(O)C2O)C(=O)NC1=O
InChI:   InChI=1/C13H18FN3O7/c1-2-3-15-11(22)8(20)9-6(18)7(19)12(24-9)17-4-5(14)10(21)16-13(17)23/h4,6-9,12,18-20H,2-3H2,1H3,(H,15,22)(H,16,21,23)/t6-,7+,8+,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.299 g/mol  logS: -0.96244  SlogP: -2.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911505  Sterimol/B1: 3.48556  Sterimol/B2: 3.99522  Sterimol/B3: 4.79888
  Sterimol/B4: 6.63852  Sterimol/L: 14.0154 
 
 Surface and Volume Properties
  Accessible surface: 531.529  Positive charged surface: 338.096  Negative charged surface: 193.433  Volume: 283.125
  Hydrophobic surface: 244.095  Hydrophilic surface: 287.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.