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PUBCHEM-ZINC06521129

 MMsINC code: MMs03779527
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)=14.8176 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: 0.113809  Sterimol/B1: 2.75375  Sterimol/B2: 3.11778  Sterimol/B3: 4.00365
  Sterimol/B4: 4.93892  Sterimol/L: 13.8116 
 
 Surface and Volume Properties
  Accessible surface: 430.433  Positive charged surface: 282.651  Negative charged surface: 147.781  Volume: 214.125
  Hydrophobic surface: 254.146  Hydrophilic surface: 176.287
 
 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.