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IBS-ZINC02097718

 MMsINC code: MMs01784044
Type: Neutral
Formula: C25H27NO7
SMILES:   O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)C(NC(OC(C)(C)C)=O)C(C)C
)c2
InChI:   InChI=1/C25H27NO7/c1-14(2)22(26-24(30)33-25(3,4)5)23(29)31-16-11-17(27)21-18(28)13-19(32-20(21)12-16)15-9-7-6-8-10-15/h6-14,22,27H,1-5H3,(H,26,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.491 g/mol  logS: -6.49447  SlogP: 4.4631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057791  Sterimol/B1: 2.89578  Sterimol/B2: 3.81875  Sterimol/B3: 5.67365
  Sterimol/B4: 7.14241  Sterimol/L: 21.2547 
 
 Surface and Volume Properties
  Accessible surface: 736.264  Positive charged surface: 452.535  Negative charged surface: 283.729  Volume: 425.625
  Hydrophobic surface: 512.569  Hydrophilic surface: 223.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.