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IBS-ZINC01907667

 MMsINC code: MMs01780486
Type: Neutral
Formula: C26H29NO7
SMILES:   O1C=C(Oc2ccccc2)C(=O)c2c1cc(OC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)c
c2
InChI:   InChI=1/C26H29NO7/c1-6-16(2)22(27-25(30)34-26(3,4)5)24(29)33-18-12-13-19-20(14-18)31-15-21(23(19)28)32-17-10-8-7-9-11-17/h7-16,22H,6H2,1-5H3,(H,27,30)/t16-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.518 g/mol  logS: -7.12368  SlogP: 5.0269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0544596  Sterimol/B1: 2.18069  Sterimol/B2: 2.94651  Sterimol/B3: 6.71367
  Sterimol/B4: 8.24865  Sterimol/L: 21.6991 
 
 Surface and Volume Properties
  Accessible surface: 783.571  Positive charged surface: 468.14  Negative charged surface: 315.431  Volume: 443.625
  Hydrophobic surface: 598.359  Hydrophilic surface: 185.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.