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COMGENEX-ZINC06776748

 MMsINC code: MMs01209007
Type: Neutral
Formula: C22H29FN2O4
SMILES:   Fc1ccccc1C(=O)N1C(COC12CC(CCC2)C)C(=O)NCC1OCCC1
InChI:   InChI=1/C22H29FN2O4/c1-15-6-4-10-22(12-15)25(21(27)17-8-2-3-9-18(17)23)19(14-29-22)20(26)24-13-16-7-5-11-28-16/h2-3,8-9,15-16,19H,4-7,10-14H2,1H3,(H,24,26)/t15-,16+,19+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=274.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.482 g/mol  logS: -4.92139  SlogP: 2.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836891  Sterimol/B1: 2.49615  Sterimol/B2: 5.16018  Sterimol/B3: 5.91409
  Sterimol/B4: 6.00041  Sterimol/L: 16.893 
 
 Surface and Volume Properties
  Accessible surface: 621.145  Positive charged surface: 449.412  Negative charged surface: 171.733  Volume: 375.875
  Hydrophobic surface: 553.104  Hydrophilic surface: 68.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.