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CHEMDIV-ZINC06871093

 MMsINC code: MMs01049934
Type: Neutral
Formula: C20H26N2O4
SMILES:   o1cccc1-c1n(CC(=O)NC2CCCC(C)C2C)c(cc1)C(OC)=O
InChI:   InChI=1/C20H26N2O4/c1-13-6-4-7-15(14(13)2)21-19(23)12-22-16(18-8-5-11-26-18)9-10-17(22)20(24)25-3/h5,8-11,13-15H,4,6-7,12H2,1-3H3,(H,21,23)/t13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -4.58009  SlogP: 3.742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107822  Sterimol/B1: 2.07087  Sterimol/B2: 4.73754  Sterimol/B3: 6.24579
  Sterimol/B4: 6.94801  Sterimol/L: 13.7863 
 
 Surface and Volume Properties
  Accessible surface: 610.743  Positive charged surface: 402.075  Negative charged surface: 208.668  Volume: 355.875
  Hydrophobic surface: 513.499  Hydrophilic surface: 97.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.