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NCID-ZINC05808265

 MMsINC code: MMs02498308
Type: Neutral
Formula: C10H13FN2O4
SMILES:   FC1CC(OC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H13FN2O4/c1-5-3-13(10(16)12-8(5)15)9-7(11)2-6(4-14)17-9/h3,6-7,9,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.222 g/mol  logS: -0.81914  SlogP: 0.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126252  Sterimol/B1: 2.77081  Sterimol/B2: 3.01989  Sterimol/B3: 4.45482
  Sterimol/B4: 4.64053  Sterimol/L: 12.9053 
 
 Surface and Volume Properties
  Accessible surface: 423.418  Positive charged surface: 281.058  Negative charged surface: 142.359  Volume: 205.375
  Hydrophobic surface: 239.56  Hydrophilic surface: 183.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.