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PUBCHEM-ZINC05996392

 MMsINC code: MMs03480392
Type: Neutral
Formula: C9H12FNO2
SMILES:   Fc1ccc(cc1O)C(O)CNC
InChI:   InChI=1/C9H12FNO2/c1-11-5-9(13)6-2-3-7(10)8(12)4-6/h2-4,9,11-13H,5H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.198 g/mol  logS: -0.85587  SlogP: 0.8796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094326  Sterimol/B1: 2.14692  Sterimol/B2: 3.30682  Sterimol/B3: 4.20572
  Sterimol/B4: 4.37438  Sterimol/L: 12.5258 
 
 Surface and Volume Properties
  Accessible surface: 384.574  Positive charged surface: 261.964  Negative charged surface: 122.61  Volume: 174.25
  Hydrophobic surface: 275.759  Hydrophilic surface: 108.815
 
 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


MMs03480393
PUBCHEM-ZINC05996392