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APOLLO-ZINC04255967

 MMsINC code: MMs00057122
Type: Neutral
Formula: C9H10FNO2
SMILES:   Fc1cc(ccc1C)C(N)C(O)=O
InChI:   InChI=1/C9H10FNO2/c1-5-2-3-6(4-7(5)10)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.182 g/mol  logS: -1.50109  SlogP: 1.31402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146746  Sterimol/B1: 3.05106  Sterimol/B2: 3.4799  Sterimol/B3: 3.51346
  Sterimol/B4: 3.66863  Sterimol/L: 10.616 
 
 Surface and Volume Properties
  Accessible surface: 369.76  Positive charged surface: 208.875  Negative charged surface: 160.885  Volume: 166.75
  Hydrophobic surface: 224.955  Hydrophilic surface: 144.805
 
 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


MMs00057123
APOLLO-ZINC04255967