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COMGENEX-ZINC06704841

 MMsINC code: MMs01189119
Type: Neutral
Formula: C25H21FNO3-
SMILES:   Fc1ccccc1COc1c2cc(n(c2ccc1)CCCc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C25H22FNO3/c26-21-12-5-4-11-19(21)17-30-24-14-6-13-22-20(24)16-23(25(28)29)27(22)15-7-10-18-8-2-1-3-9-18/h1-6,8-9,11-14,16H,7,10,15,17H2,(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.445 g/mol  logS: -6.09596  SlogP: 4.88847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625074  Sterimol/B1: 2.32215  Sterimol/B2: 5.22743  Sterimol/B3: 5.87857
  Sterimol/B4: 6.25918  Sterimol/L: 20.267 
 
 Surface and Volume Properties
  Accessible surface: 691.047  Positive charged surface: 361.646  Negative charged surface: 324.244  Volume: 388.25
  Hydrophobic surface: 608.047  Hydrophilic surface: 83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01189120
COMGENEX-ZINC06704841