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NCID-ZINC01560912

 MMsINC code: MMs02223178
Type: Neutral
Formula: C12H14FNO3
SMILES:   Fc1ccc(cc1)CC(NC(=O)CC)C(O)=O
InChI:   InChI=1/C12H14FNO3/c1-2-11(15)14-10(12(16)17)7-8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.246 g/mol  logS: -2.09243  SlogP: 1.34757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155836  Sterimol/B1: 2.58001  Sterimol/B2: 2.76857  Sterimol/B3: 4.14752
  Sterimol/B4: 7.93782  Sterimol/L: 11.579 
 
 Surface and Volume Properties
  Accessible surface: 450.458  Positive charged surface: 260.662  Negative charged surface: 189.797  Volume: 221.5
  Hydrophobic surface: 310.746  Hydrophilic surface: 139.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02223179
NCID-ZINC01560912