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KEYORGANICS-ZINC04109928

 MMsINC code: MMs02124405
Type: Neutral
Formula: C16H20F2N2O4
SMILES:   Fc1cccc(F)c1C(OC(=O)C)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C16H20F2N2O4/c1-11(21)24-15(14-12(17)3-2-4-13(14)18)16(22)19-5-6-20-7-9-23-10-8-20/h2-4,15H,5-10H2,1H3,(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.342 g/mol  logS: -2.72587  SlogP: 1.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970447  Sterimol/B1: 2.46488  Sterimol/B2: 3.92948  Sterimol/B3: 4.03401
  Sterimol/B4: 8.60572  Sterimol/L: 16.3554 
 
 Surface and Volume Properties
  Accessible surface: 593.5  Positive charged surface: 400.283  Negative charged surface: 193.217  Volume: 306.875
  Hydrophobic surface: 507.422  Hydrophilic surface: 86.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02124406
KEYORGANICS-ZINC04109928