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NCID-ZINC05462666

 MMsINC code: MMs02464271
Type: Neutral
Formula: C30H26O10
SMILES:   O1c2c(C(=O)C(C)C1C)c(O)c1c(c2)c(-c2c3c(c(O)c4c(OC(C)C(C)C4=O
)c3)c(O)cc2O)c(O)cc1O
InChI:   InChI=1/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.528 g/mol  logS: -7.22538  SlogP: 5.093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28803  Sterimol/B1: 4.37159  Sterimol/B2: 4.77891  Sterimol/B3: 6.73778
  Sterimol/B4: 7.2824  Sterimol/L: 17.0082 
 
 Surface and Volume Properties
  Accessible surface: 768.149  Positive charged surface: 496.525  Negative charged surface: 260.199  Volume: 472.25
  Hydrophobic surface: 402.296  Hydrophilic surface: 365.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.