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CHEMBRIDGE-ZINC04151141

 MMsINC code: MMs00763599
Type: Neutral
Formula: C18H21FN2O4
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C2C3OC(CC3)C2C(O)=O)cc1
InChI:   InChI=1/C18H21FN2O4/c19-11-1-3-12(4-2-11)20-7-9-21(10-8-20)17(22)15-13-5-6-14(25-13)16(15)18(23)24/h1-4,13-16H,5-10H2,(H,23,24)/t13-,14+,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.374 g/mol  logS: -2.17535  SlogP: 1.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116148  Sterimol/B1: 2.76994  Sterimol/B2: 3.21181  Sterimol/B3: 4.84168
  Sterimol/B4: 5.7108  Sterimol/L: 16.283 
 
 Surface and Volume Properties
  Accessible surface: 539.328  Positive charged surface: 353.787  Negative charged surface: 185.541  Volume: 311
  Hydrophobic surface: 424.488  Hydrophilic surface: 114.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00763600
CHEMBRIDGE-ZINC04151141