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ASINEX-ZINC00111101

 MMsINC code: MMs00076647
Type: Neutral
Formula: C14H12FNO2
SMILES:   Fc1cc2c(nc3c(CCCC3)c2C(O)=O)cc1
InChI:   InChI=1/C14H12FNO2/c15-8-5-6-12-10(7-8)13(14(17)18)9-3-1-2-4-11(9)16-12/h5-7H,1-4H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.253 g/mol  logS: -3.32661  SlogP: 2.95084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508298  Sterimol/B1: 2.95638  Sterimol/B2: 2.99065  Sterimol/B3: 3.16801
  Sterimol/B4: 6.82567  Sterimol/L: 12.4254 
 
 Surface and Volume Properties
  Accessible surface: 430.619  Positive charged surface: 251.105  Negative charged surface: 173.978  Volume: 220.125
  Hydrophobic surface: 333.702  Hydrophilic surface: 96.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00076648
ASINEX-ZINC00111101