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PUBCHEM-ZINC06534981

 MMsINC code: MMs03786269
Type: Neutral
Formula: C10H12FNO3
SMILES:   FCC(C(N)C(O)=O)c1cc(O)ccc1
InChI:   InChI=1/C10H12FNO3/c11-5-8(9(12)10(14)15)6-2-1-3-7(13)4-6/h1-4,8-9,13H,5,12H2,(H,14,15)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.208 g/mol  logS: -0.94341  SlogP: 0.8572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160659  Sterimol/B1: 2.52188  Sterimol/B2: 3.07484  Sterimol/B3: 4.38504
  Sterimol/B4: 5.17856  Sterimol/L: 11.5599 
 
 Surface and Volume Properties
  Accessible surface: 393.876  Positive charged surface: 236.556  Negative charged surface: 157.319  Volume: 186.75
  Hydrophobic surface: 186.438  Hydrophilic surface: 207.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03786270
PUBCHEM-ZINC06534981