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NANOSIN-ZINC04512497

 MMsINC code: MMs02207759
Type: Neutral
Formula: C27H20O8
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2ccc(OC)cc2OC)
C1=O
InChI:   InChI=1/C27H20O8/c1-32-14-11-12-15(20(13-14)33-2)21(22-24(28)16-7-3-5-9-18(16)34-26(22)30)23-25(29)17-8-4-6-10-19(17)35-27(23)31/h3-13,21,28-29H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.449 g/mol  logS: -7.12349  SlogP: 4.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302284  Sterimol/B1: 2.038  Sterimol/B2: 7.07726  Sterimol/B3: 7.28996
  Sterimol/B4: 8.51154  Sterimol/L: 15.0383 
 
 Surface and Volume Properties
  Accessible surface: 689.538  Positive charged surface: 445.733  Negative charged surface: 243.805  Volume: 413.75
  Hydrophobic surface: 558.52  Hydrophilic surface: 131.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.