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PUBCHEM-ZINC03611840

 MMsINC code: MMs03022053
Type: Neutral
Formula: C11H11FN2O5
SMILES:   FC1C(O)C(OC1N1C=C(C#C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H11FN2O5/c1-2-5-3-14(11(18)13-9(5)17)10-7(12)8(16)6(4-15)19-10/h1,3,6-8,10,15-16H,4H2,(H,13,17,18)/t6-,7+,8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.216 g/mol  logS: -1.32612  SlogP: -1.10859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662325  Sterimol/B1: 2.40888  Sterimol/B2: 2.65805  Sterimol/B3: 3.59153
  Sterimol/B4: 7.51825  Sterimol/L: 12.2206 
 
 Surface and Volume Properties
  Accessible surface: 461.37  Positive charged surface: 252.045  Negative charged surface: 209.325  Volume: 223.25
  Hydrophobic surface: 222.936  Hydrophilic surface: 238.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.