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CHEMDIV-ZINC00244339

 MMsINC code: MMs00845569
Type: Neutral
Formula: C10H12FNO
SMILES:   Fc1ccc(cc1)C(=O)C(N)CC
InChI:   InChI=1/C10H12FNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.21 g/mol  logS: -2.20511  SlogP: 1.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791957  Sterimol/B1: 2.70812  Sterimol/B2: 2.73366  Sterimol/B3: 3.25553
  Sterimol/B4: 5.38105  Sterimol/L: 11.6642 
 
 Surface and Volume Properties
  Accessible surface: 377.684  Positive charged surface: 216.182  Negative charged surface: 161.502  Volume: 178
  Hydrophobic surface: 272.73  Hydrophilic surface: 104.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00845570
CHEMDIV-ZINC00244339