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PUBCHEM-ZINC06524029

 MMsINC code: MMs03782101
Type: Neutral
Formula: C14H20FN3O5
SMILES:   FC1CC(OC1CO)N1C=C(CN2CCOCC2)C(=O)NC1=O
InChI:   InChI=1/C14H20FN3O5/c15-10-5-12(23-11(10)8-19)18-7-9(13(20)16-14(18)21)6-17-1-3-22-4-2-17/h7,10-12,19H,1-6,8H2,(H,16,20,21)/t10-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.328 g/mol  logS: -1.00115  SlogP: -0.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117941  Sterimol/B1: 3.08378  Sterimol/B2: 4.10768  Sterimol/B3: 4.38506
  Sterimol/B4: 5.50949  Sterimol/L: 15.4192 
 
 Surface and Volume Properties
  Accessible surface: 535.635  Positive charged surface: 399.379  Negative charged surface: 136.256  Volume: 284.875
  Hydrophobic surface: 330.062  Hydrophilic surface: 205.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03782102
PUBCHEM-ZINC06524029