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NCID-ZINC05707050

 MMsINC code: MMs02487890
Type: Neutral
Formula: C27H20O9
SMILES:   O1C2(OC)C3(CC1C)CC=1c4c3c3c(C2=O)c(O)cc2OCOc5cc(O)c(c4c5c23)
C(=O)C=1OC
InChI:   InChI=1/C27H20O9/c1-9-6-26-7-10-15-20-16(23(30)24(10)32-2)11(28)4-13-18(20)19-14(35-8-34-13)5-12(29)17(21(19)22(15)26)25(31)27(26,33-3)36-9/h4-5,9,28-29H,6-8H2,1-3H3/t9-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.448 g/mol  logS: -6.68869  SlogP: 3.676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146246  Sterimol/B1: 2.42717  Sterimol/B2: 6.44739  Sterimol/B3: 6.54421
  Sterimol/B4: 7.77967  Sterimol/L: 14.276 
 
 Surface and Volume Properties
  Accessible surface: 648.479  Positive charged surface: 465.233  Negative charged surface: 164.073  Volume: 412
  Hydrophobic surface: 443.534  Hydrophilic surface: 204.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.