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PUBCHEM-ZINC06521130

 MMsINC code: MMs03779528
Type: Neutral
Formula: C11H15FN2O3
SMILES:   FC1C(CCC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C11H15FN2O3/c1-6-4-14(11(17)13-10(6)16)8-3-2-7(5-15)9(8)12/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)/t7-,8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.25 g/mol  logS: -1.07387  SlogP: 0.9709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111171  Sterimol/B1: 2.79151  Sterimol/B2: 3.02053  Sterimol/B3: 4.04451
  Sterimol/B4: 4.87993  Sterimol/L: 13.8127 
 
 Surface and Volume Properties
  Accessible surface: 425.089  Positive charged surface: 294.782  Negative charged surface: 130.307  Volume: 214.25
  Hydrophobic surface: 269.047  Hydrophilic surface: 156.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.