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PUBCHEM-ZINC06494211

 MMsINC code: MMs03767088
Type: Neutral
Formula: C9H12FNO
SMILES:   Fc1ccc(cc1)C(O)C(N)C
InChI:   InChI=1/C9H12FNO/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-6,9,12H,11H2,1H3/t6-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.199 g/mol  logS: -1.46945  SlogP: 1.3018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136752  Sterimol/B1: 3.0913  Sterimol/B2: 3.52805  Sterimol/B3: 3.65219
  Sterimol/B4: 3.95809  Sterimol/L: 11.3537 
 
 Surface and Volume Properties
  Accessible surface: 352.91  Positive charged surface: 213.186  Negative charged surface: 139.724  Volume: 165.125
  Hydrophobic surface: 255.335  Hydrophilic surface: 97.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03767089
PUBCHEM-ZINC06494211