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NCID-ZINC05923040

MMsINC code: MMs02511427

Type: Neutral
Formula: C26H34O7
SMILES:   O1C=2C(=C3OC(=O)C=C4C3C(OC4CC)C=2CC=C(C)C)C(OC(=O)C)C(CC)(C)
C1(O)C
InChI:   InChI=1/C26H34O7/c1-8-17-16-12-18(28)32-23-19(16)21(31-17)15(11-10-13(3)4)22-20(23)24(30-14(5)27)25(6,9-2)26(7,29)33-22/h10,12,17,19,21,24,29H,8-9,11H2,1-7H3/t17-,19+,21-,24+,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=142.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.551 g/mol  logS: -6.42311  SlogP: 4.228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174404  Sterimol/B1: 4.09716  Sterimol/B2: 4.62072  Sterimol/B3: 5.08257
  Sterimol/B4: 7.81628  Sterimol/L: 15.412 
 
 Surface and Volume Properties
  Accessible surface: 687.03  Positive charged surface: 457.791  Negative charged surface: 229.24  Volume: 440.875
  Hydrophobic surface: 520.84  Hydrophilic surface: 166.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.