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IBS-ZINC05245164

 MMsINC code: MMs01933727
Type: Neutral
Formula: C20H28N2O5
SMILES:   O(C(C)(C)C)C(=O)N1Cc2c(CC1C(=O)NC(C(C)C)C(O)=O)cccc2
InChI:   InChI=1/C20H28N2O5/c1-12(2)16(18(24)25)21-17(23)15-10-13-8-6-7-9-14(13)11-22(15)19(26)27-20(3,4)5/h6-9,12,15-16H,10-11H2,1-5H3,(H,21,23)(H,24,25)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.453 g/mol  logS: -3.5665  SlogP: 2.84017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130508  Sterimol/B1: 2.63332  Sterimol/B2: 3.00256  Sterimol/B3: 4.79708
  Sterimol/B4: 9.72021  Sterimol/L: 15.0753 
 
 Surface and Volume Properties
  Accessible surface: 626.699  Positive charged surface: 413.315  Negative charged surface: 213.384  Volume: 362.625
  Hydrophobic surface: 445.409  Hydrophilic surface: 181.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01933728
IBS-ZINC05245164