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AURORAFEINCHEMIE-ZINC04163504

 MMsINC code: MMs00468839
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)C(C)C)CC(=O)N1CCCCC1
InChI:   InChI=1/C20H28N2O5/c1-15(2)18(21-20(25)27-13-16-9-5-3-6-10-16)19(24)26-14-17(23)22-11-7-4-8-12-22/h3,5-6,9-10,15,18H,4,7-8,11-14H2,1-2H3,(H,21,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.56748  SlogP: 2.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031934  Sterimol/B1: 2.48987  Sterimol/B2: 3.47783  Sterimol/B3: 3.61226
  Sterimol/B4: 7.7144  Sterimol/L: 20.9629 
 
 Surface and Volume Properties
  Accessible surface: 680.329  Positive charged surface: 473.229  Negative charged surface: 207.099  Volume: 367.375
  Hydrophobic surface: 538.571  Hydrophilic surface: 141.758
 
 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.