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NANOSIN-ZINC04257536

 MMsINC code: MMs02205422
Type: Neutral
Formula: C25H26O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(C)=C(C(=O)c2cc1CC)c1cc2OCOc2cc
1
InChI:   InChI=1/C25H26O10/c1-3-12-6-14-17(8-16(12)34-25-24(30)23(29)22(28)19(9-26)35-25)33-11(2)20(21(14)27)13-4-5-15-18(7-13)32-10-31-15/h4-8,19,22-26,28-30H,3,9-10H2,1-2H3/t19-,22+,23+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.473 g/mol  logS: -4.60866  SlogP: 1.16267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642453  Sterimol/B1: 2.43528  Sterimol/B2: 2.91892  Sterimol/B3: 5.07252
  Sterimol/B4: 9.16051  Sterimol/L: 20.2683 
 
 Surface and Volume Properties
  Accessible surface: 739.074  Positive charged surface: 514.117  Negative charged surface: 224.956  Volume: 428
  Hydrophobic surface: 477.958  Hydrophilic surface: 261.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules: no related molecules available.