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NCID-ZINC01624736

 MMsINC code: MMs02271718
Type: Neutral
Formula: C9H11FO3
SMILES:   Fc1ccc(OCC(O)CO)cc1
InChI:   InChI=1/C9H11FO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.182 g/mol  logS: -1.32516  SlogP: 0.5577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414506  Sterimol/B1: 2.35983  Sterimol/B2: 2.53984  Sterimol/B3: 3.32601
  Sterimol/B4: 5.2476  Sterimol/L: 13.4841 
 
 Surface and Volume Properties
  Accessible surface: 389.264  Positive charged surface: 240.771  Negative charged surface: 148.493  Volume: 169.25
  Hydrophobic surface: 284.692  Hydrophilic surface: 104.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.