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NCID-ZINC01636707

 MMsINC code: MMs02279960
Type: Neutral
Formula: C30H30O12
SMILES:   O1c2c-3c(cc(OC(=O)C(C)C)c2OC(=O)C(C)C)C(Oc2c-3c(cc(OC(=O)C(C
)C)c2OC(=O)C(C)C)C1=O)=O
InChI:   InChI=1/C30H30O12/c1-11(2)25(31)37-17-9-15-19-20-16(30(36)41-23(19)21(17)39-27(33)13(5)6)10-18(38-26(32)12(3)4)22(24(20)42-29(15)35)40-28(34)14(7)8/h9-14H,1-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 582.558 g/mol  logS: -8.6001  SlogP: 4.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080189  Sterimol/B1: 2.01973  Sterimol/B2: 3.69229  Sterimol/B3: 7.19815
  Sterimol/B4: 7.57626  Sterimol/L: 19.2906 
 
 Surface and Volume Properties
  Accessible surface: 862.892  Positive charged surface: 514.832  Negative charged surface: 338.189  Volume: 515.625
  Hydrophobic surface: 516.064  Hydrophilic surface: 346.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.