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AURORAFEINCHEMIE-ZINC06084162

 MMsINC code: MMs00476736
Type: Neutral
Formula: C20H30N2O5
SMILES:   o1cccc1C(=O)NC(C(C)C)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C20H30N2O5/c1-12(2)18(22-19(24)16-9-6-10-26-16)20(25)27-11-17(23)21-15-8-5-7-13(3)14(15)4/h6,9-10,12-15,18H,5,7-8,11H2,1-4H3,(H,21,23)(H,22,24)/t13-,14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.469 g/mol  logS: -4.7822  SlogP: 2.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375058  Sterimol/B1: 2.62679  Sterimol/B2: 2.78781  Sterimol/B3: 4.42902
  Sterimol/B4: 6.51027  Sterimol/L: 21.4462 
 
 Surface and Volume Properties
  Accessible surface: 676.05  Positive charged surface: 437.541  Negative charged surface: 238.509  Volume: 373.75
  Hydrophobic surface: 494.315  Hydrophilic surface: 181.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.