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IFLAB-ZINC04376458

 MMsINC code: MMs02050287
Type: Neutral
Formula: C17H18F2N2O3
SMILES:   Fc1cc(ccc1F)C(=O)NCC(N1CCOCC1)c1occc1
InChI:   InChI=1/C17H18F2N2O3/c18-13-4-3-12(10-14(13)19)17(22)20-11-15(16-2-1-7-24-16)21-5-8-23-9-6-21/h1-4,7,10,15H,5-6,8-9,11H2,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.338 g/mol  logS: -3.82981  SlogP: 2.4566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112049  Sterimol/B1: 2.097  Sterimol/B2: 3.24445  Sterimol/B3: 4.7649
  Sterimol/B4: 7.33425  Sterimol/L: 15.7221 
 
 Surface and Volume Properties
  Accessible surface: 558.135  Positive charged surface: 335.26  Negative charged surface: 222.875  Volume: 300
  Hydrophobic surface: 506.535  Hydrophilic surface: 51.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02050288
IFLAB-ZINC04376458