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NANOSIN-ZINC04257892

 MMsINC code: MMs02205565
Type: Neutral
Formula: C26H31NO9
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)C)C1OCCc1c2c(ccc1)c
ccc2
InChI:   InChI=1/C26H31NO9/c1-15(28)27-23-25(35-18(4)31)24(34-17(3)30)22(14-33-16(2)29)36-26(23)32-13-12-20-10-7-9-19-8-5-6-11-21(19)20/h5-11,22-26H,12-14H2,1-4H3,(H,27,28)/t22-,23+,24+,25+,26-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.532 g/mol  logS: -5.03916  SlogP: 2.05497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265017  Sterimol/B1: 2.10954  Sterimol/B2: 3.13999  Sterimol/B3: 9.91034
  Sterimol/B4: 10.1953  Sterimol/L: 17.3728 
 
 Surface and Volume Properties
  Accessible surface: 826.719  Positive charged surface: 489.737  Negative charged surface: 328.323  Volume: 466.75
  Hydrophobic surface: 675.009  Hydrophilic surface: 151.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.