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NCID-ZINC05540189

 MMsINC code: MMs02471526
Type: Neutral
Formula: C11H15FN2O4
SMILES:   FC1CC(OC1CO)N1C=C(C)C(OC)=NC1=O
InChI:   InChI=1/C11H15FN2O4/c1-6-4-14(11(16)13-10(6)17-2)9-3-7(12)8(5-15)18-9/h4,7-9,15H,3,5H2,1-2H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.249 g/mol  logS: -1.14951  SlogP: 1.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498463  Sterimol/B1: 2.07865  Sterimol/B2: 2.89852  Sterimol/B3: 3.14082
  Sterimol/B4: 6.92528  Sterimol/L: 14.0521 
 
 Surface and Volume Properties
  Accessible surface: 466.727  Positive charged surface: 333.287  Negative charged surface: 133.439  Volume: 227.625
  Hydrophobic surface: 313.092  Hydrophilic surface: 153.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.