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NANOSIN-ZINC04258474

 MMsINC code: MMs02205851
Type: Neutral
Formula: C22H24O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c(cc1)C(=O)Cc1cc2OCCOc2cc1
InChI:   InChI=1/C22H24O10/c23-10-18-19(26)20(27)21(28)22(32-18)31-12-2-3-13(15(25)9-12)14(24)7-11-1-4-16-17(8-11)30-6-5-29-16/h1-4,8-9,18-23,25-28H,5-7,10H2/t18-,19+,20+,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.424 g/mol  logS: -2.81924  SlogP: -0.23253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394366  Sterimol/B1: 2.65995  Sterimol/B2: 4.04011  Sterimol/B3: 4.78105
  Sterimol/B4: 6.22623  Sterimol/L: 21.1753 
 
 Surface and Volume Properties
  Accessible surface: 704.179  Positive charged surface: 518.16  Negative charged surface: 186.019  Volume: 388.75
  Hydrophobic surface: 455.091  Hydrophilic surface: 249.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.