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ENAMINE-ZINC03185651

 MMsINC code: MMs01299300
Type: Neutral
Formula: C26H27NO9
SMILES:   O1c2c(ccc(OC(=O)C(NC(OC(C)(C)C)=O)C)c2)C(=O)C(Oc2ccc(cc2)C(O
C)=O)=C1C
InChI:   InChI=1/C26H27NO9/c1-14(27-25(31)36-26(3,4)5)23(29)35-18-11-12-19-20(13-18)33-15(2)22(21(19)28)34-17-9-7-16(8-10-17)24(30)32-6/h7-14H,1-6H3,(H,27,31)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.5 g/mol  logS: -6.89281  SlogP: 4.1774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0427733  Sterimol/B1: 2.25765  Sterimol/B2: 2.53454  Sterimol/B3: 7.05581
  Sterimol/B4: 9.92777  Sterimol/L: 22.0785 
 
 Surface and Volume Properties
  Accessible surface: 831.809  Positive charged surface: 529.008  Negative charged surface: 302.801  Volume: 455
  Hydrophobic surface: 619.077  Hydrophilic surface: 212.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.