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PUBCHEM-ZINC05383686

 MMsINC code: MMs03253697
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C(C)(C)C)C(=O)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)N
InChI:   InChI=1/C23H26N2O5/c1-23(2,3)30-21(27)19(12-20(24)26)25-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H2,24,26)(H,25,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.64292  SlogP: 3.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611732  Sterimol/B1: 2.18444  Sterimol/B2: 3.60539  Sterimol/B3: 5.61931
  Sterimol/B4: 7.65873  Sterimol/L: 19.3492 
 
 Surface and Volume Properties
  Accessible surface: 705.332  Positive charged surface: 440.069  Negative charged surface: 256.184  Volume: 394.75
  Hydrophobic surface: 510.699  Hydrophilic surface: 194.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.