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PUBCHEM-ZINC05996397

 MMsINC code: MMs03480398
Type: Neutral
Formula: C9H12FNO2
SMILES:   Fc1c(cccc1O)C(O)CNC
InChI:   InChI=1/C9H12FNO2/c1-11-5-8(13)6-3-2-4-7(12)9(6)10/h2-4,8,11-13H,5H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7876 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: 0.0873981  Sterimol/B1: 2.29102  Sterimol/B2: 3.32906  Sterimol/B3: 3.90765
  Sterimol/B4: 4.37844  Sterimol/L: 12.2766 
 
 Surface and Volume Properties
  Accessible surface: 382.023  Positive charged surface: 260.891  Negative charged surface: 121.133  Volume: 173.5
  Hydrophobic surface: 274.505  Hydrophilic surface: 107.518
 
 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


MMs03480399
PUBCHEM-ZINC05996397