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CHEMSTAR-ZINC02608075

 MMsINC code: MMs01081744
Type: Tautomer
Formula: C23H27NO7
SMILES:   OC=1CC(CC(=O)C=1C(C1C(=O)CC(CC1=O)(C)C)c1cc([N+](=O)[O-])ccc
1O)(C)C
InChI:   InChI=1/C23H27NO7/c1-22(2)8-15(26)20(16(27)9-22)19(13-7-12(24(30)31)5-6-14(13)25)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,25,28H,8-11H2,1-4H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.469 g/mol  logS: -4.95255  SlogP: 4.1596  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253145  Sterimol/B1: 2.82362  Sterimol/B2: 4.73749  Sterimol/B3: 5.96281
  Sterimol/B4: 8.17317  Sterimol/L: 13.2106 
 
 Surface and Volume Properties
  Accessible surface: 606.906  Positive charged surface: 329.393  Negative charged surface: 277.514  Volume: 386.375
  Hydrophobic surface: 358.285  Hydrophilic surface: 248.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01081743
CHEMSTAR-ZINC02608075