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IBS-ZINC04029346

 MMsINC code: MMs01875890
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1ccc(OC)cc1C1N(C(=O)CC)C(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C23H24N2O5/c1-4-20(26)25-18(23(27)28)12-15-14-7-5-6-8-17(14)24-21(15)22(25)16-11-13(29-2)9-10-19(16)30-3/h5-11,18,22,24H,4,12H2,1-3H3,(H,27,28)/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.12534  SlogP: 3.61787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315436  Sterimol/B1: 3.49573  Sterimol/B2: 4.5257  Sterimol/B3: 7.12862
  Sterimol/B4: 9.02322  Sterimol/L: 13.6764 
 
 Surface and Volume Properties
  Accessible surface: 649.979  Positive charged surface: 462.583  Negative charged surface: 182.481  Volume: 377.5
  Hydrophobic surface: 519.158  Hydrophilic surface: 130.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01875891
IBS-ZINC04029346