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COMGENEX-ZINC00741410

 MMsINC code: MMs01126532
Type: Neutral
Formula: C17H18ClFN2O3
SMILES:   Clc1cc(NC(=O)N(CC2OCCC2)Cc2occc2)ccc1F
InChI:   InChI=1/C17H18ClFN2O3/c18-15-9-12(5-6-16(15)19)20-17(22)21(10-13-3-1-7-23-13)11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.793 g/mol  logS: -4.56596  SlogP: 4.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161755  Sterimol/B1: 2.53488  Sterimol/B2: 3.44098  Sterimol/B3: 4.98266
  Sterimol/B4: 10.6649  Sterimol/L: 14.4511 
 
 Surface and Volume Properties
  Accessible surface: 589.122  Positive charged surface: 332.44  Negative charged surface: 256.682  Volume: 314.625
  Hydrophobic surface: 554.237  Hydrophilic surface: 34.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.