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PUBCHEM-ZINC06487403

 MMsINC code: MMs03762240
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6956 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: 0.139129  Sterimol/B1: 2.36453  Sterimol/B2: 2.7593  Sterimol/B3: 4.47962
  Sterimol/B4: 4.85824  Sterimol/L: 11.1104 
 
 Surface and Volume Properties
  Accessible surface: 350.238  Positive charged surface: 204.711  Negative charged surface: 145.527  Volume: 162.125
  Hydrophobic surface: 241.405  Hydrophilic surface: 108.833
 
 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


MMs03762241
PUBCHEM-ZINC06487403