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PUBCHEM-ZINC06892008

 MMsINC code: MMs03892882
Type: Neutral
Formula: C20H22FN3O5
SMILES:   Fc1cc2cc([nH]c2cc1)C(=O)N1CCC(N2C(COC2=O)C(OCC)=O)CC1
InChI:   InChI=1/C20H22FN3O5/c1-2-28-19(26)17-11-29-20(27)24(17)14-5-7-23(8-6-14)18(25)16-10-12-9-13(21)3-4-15(12)22-16/h3-4,9-10,14,17,22H,2,5-8,11H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.41 g/mol  logS: -3.74282  SlogP: 2.2955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723449  Sterimol/B1: 2.3263  Sterimol/B2: 4.48835  Sterimol/B3: 4.8084
  Sterimol/B4: 6.27821  Sterimol/L: 20.3434 
 
 Surface and Volume Properties
  Accessible surface: 653.087  Positive charged surface: 413.797  Negative charged surface: 233.471  Volume: 358.625
  Hydrophobic surface: 505.694  Hydrophilic surface: 147.393
 
 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: no related molecules available.