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ENAMINE-ZINC05213298

 MMsINC code: MMs01599173
Type: Neutral
Formula: C20H29NO5
SMILES:   O(CC)c1cc(ccc1OC)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C20H29NO5/c1-5-25-18-11-15(9-10-17(18)24-4)20(23)26-12-19(22)21-16-8-6-7-13(2)14(16)3/h9-11,13-14,16H,5-8,12H2,1-4H3,(H,21,22)/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.454 g/mol  logS: -4.55528  SlogP: 3.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441151  Sterimol/B1: 2.56331  Sterimol/B2: 4.28885  Sterimol/B3: 4.60532
  Sterimol/B4: 8.22969  Sterimol/L: 19.1762 
 
 Surface and Volume Properties
  Accessible surface: 677.379  Positive charged surface: 496.347  Negative charged surface: 181.033  Volume: 363.75
  Hydrophobic surface: 531.531  Hydrophilic surface: 145.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.