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PUBCHEM-ZINC03872865

 MMsINC code: MMs03081544
Type: Neutral
Formula: C30H16O8
SMILES:   Oc1c2c3c(c4c5c(C(=O)C=C4C)c(O)c4c6c(c7c(c1c(O)cc7O)c3c56)c(O
)cc4O)C(=CC2=O)C
InChI:   InChI=1/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,33-38H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.45 g/mol  logS: -10.0326  SlogP: 5.761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07615  Sterimol/B1: 2.54834  Sterimol/B2: 5.19557  Sterimol/B3: 6.01841
  Sterimol/B4: 7.30613  Sterimol/L: 13.5741 
 
 Surface and Volume Properties
  Accessible surface: 630.497  Positive charged surface: 366.346  Negative charged surface: 218.464  Volume: 415.625
  Hydrophobic surface: 341.625  Hydrophilic surface: 288.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.