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IBS-ZINC04327310

 MMsINC code: MMs01884828
Type: Neutral
Formula: C21H29NO8
SMILES:   O(C)c1cc(ccc1OC)C1C(C(OCC)=O)C(O)(C\C(=N\O)\C1C(OCC)=O)C
InChI:   InChI=1/C21H29NO8/c1-6-29-19(23)17-13(22-26)11-21(3,25)18(20(24)30-7-2)16(17)12-8-9-14(27-4)15(10-12)28-5/h8-10,16-18,25-26H,6-7,11H2,1-5H3/b22-13-/t16-,17+,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.462 g/mol  logS: -2.68095  SlogP: 2.1309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403853  Sterimol/B1: 2.79063  Sterimol/B2: 3.52593  Sterimol/B3: 7.16109
  Sterimol/B4: 9.83299  Sterimol/L: 13.5745 
 
 Surface and Volume Properties
  Accessible surface: 693.165  Positive charged surface: 530.115  Negative charged surface: 163.05  Volume: 391.875
  Hydrophobic surface: 490.554  Hydrophilic surface: 202.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.