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PUBCHEM-ZINC01842552

 MMsINC code: MMs02822257
Type: Neutral
Formula: C10H11FN2O4
SMILES:   FC1=CC(OC1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H11FN2O4/c1-5-3-13(10(16)12-8(5)15)9-7(11)2-6(4-14)17-9/h2-3,6,9,14H,4H2,1H3,(H,12,15,16)/t6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.206 g/mol  logS: -1.18874  SlogP: 0.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674145  Sterimol/B1: 2.11445  Sterimol/B2: 2.66614  Sterimol/B3: 3.31268
  Sterimol/B4: 6.88958  Sterimol/L: 12.0091 
 
 Surface and Volume Properties
  Accessible surface: 419.48  Positive charged surface: 259.582  Negative charged surface: 159.898  Volume: 200.75
  Hydrophobic surface: 234.215  Hydrophilic surface: 185.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.