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ASINEX-ZINC00303150

 MMsINC code: MMs00114349
Type: Neutral
Formula: C13H11FO3
SMILES:   Fc1ccc(cc1)-c1oc(cc1)CCC(O)=O
InChI:   InChI=1/C13H11FO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.226 g/mol  logS: -3.7394  SlogP: 3.10287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336038  Sterimol/B1: 2.70536  Sterimol/B2: 2.99466  Sterimol/B3: 3.24718
  Sterimol/B4: 5.51909  Sterimol/L: 15.4208 
 
 Surface and Volume Properties
  Accessible surface: 452.974  Positive charged surface: 247.708  Negative charged surface: 205.266  Volume: 213.625
  Hydrophobic surface: 349.18  Hydrophilic surface: 103.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00114350
ASINEX-ZINC00303150