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COMGENEX-ZINC06837854

 MMsINC code: MMs01216032
Type: Neutral
Formula: C16H23FN2O3
SMILES:   Fc1cc(ccc1)C(=O)\N=C(/OCCOCC)\NCC(C)C
InChI:   InChI=1/C16H23FN2O3/c1-4-21-8-9-22-16(18-11-12(2)3)19-15(20)13-6-5-7-14(17)10-13/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.369 g/mol  logS: -3.58549  SlogP: 2.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068508  Sterimol/B1: 2.29793  Sterimol/B2: 2.7932  Sterimol/B3: 4.75113
  Sterimol/B4: 9.78565  Sterimol/L: 16.0901 
 
 Surface and Volume Properties
  Accessible surface: 617.068  Positive charged surface: 427.014  Negative charged surface: 190.055  Volume: 306.75
  Hydrophobic surface: 506.687  Hydrophilic surface: 110.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.