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CHEMDIV-ZINC00094807

 MMsINC code: MMs00832239
Type: Neutral
Formula: C21H20FNO2
SMILES:   Fc1ccc(cc1)-c1n(-c2ccc(cc2C)C)c(cc1)CCC(O)=O
InChI:   InChI=1/C21H20FNO2/c1-14-3-10-19(15(2)13-14)23-18(9-12-21(24)25)8-11-20(23)16-4-6-17(22)7-5-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.394 g/mol  logS: -4.93623  SlogP: 4.91741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180493  Sterimol/B1: 1.969  Sterimol/B2: 3.4895  Sterimol/B3: 4.82363
  Sterimol/B4: 10.1093  Sterimol/L: 15.5588 
 
 Surface and Volume Properties
  Accessible surface: 581.191  Positive charged surface: 327.625  Negative charged surface: 253.566  Volume: 330.125
  Hydrophobic surface: 479.629  Hydrophilic surface: 101.562
 
 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


MMs00832240
CHEMDIV-ZINC00094807