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NCID-ZINC05923038

 MMsINC code: MMs02511426
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.279 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: 0.188649  Sterimol/B1: 3.45376  Sterimol/B2: 4.8063  Sterimol/B3: 6.03941
  Sterimol/B4: 8.23435  Sterimol/L: 15.6959 
 
 Surface and Volume Properties
  Accessible surface: 700.901  Positive charged surface: 464.148  Negative charged surface: 236.753  Volume: 444
  Hydrophobic surface: 532.634  Hydrophilic surface: 168.267
 
 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.