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CHEMBRIDGE-ZINC02837602

 MMsINC code: MMs00723252
Type: Neutral
Formula: C17H20FNO2
SMILES:   Fc1ccc(cc1)-c1n(CCCC)c(cc1)CCC(O)=O
InChI:   InChI=1/C17H20FNO2/c1-2-3-12-19-15(9-11-17(20)21)8-10-16(19)13-4-6-14(18)7-5-13/h4-8,10H,2-3,9,11-12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.35 g/mol  logS: -3.52218  SlogP: 4.37787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635621  Sterimol/B1: 2.31876  Sterimol/B2: 2.49832  Sterimol/B3: 3.91171
  Sterimol/B4: 9.11655  Sterimol/L: 15.5199 
 
 Surface and Volume Properties
  Accessible surface: 530.462  Positive charged surface: 307.61  Negative charged surface: 222.852  Volume: 285.875
  Hydrophobic surface: 402.247  Hydrophilic surface: 128.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00723253
CHEMBRIDGE-ZINC02837602