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NCID-ZINC05766158

 MMsINC code: MMs02496743
Type: Neutral
Formula: C27H36O6
SMILES:   O1c2c(c(O)c(C\C=C(\CCC=C(C)C)/C)c(O)c2C(=O)C(CC)C)C(=CC1=O)C
(O)CC
InChI:   InChI=1/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.579 g/mol  logS: -7.28698  SlogP: 5.63507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180945  Sterimol/B1: 3.08703  Sterimol/B2: 4.26752  Sterimol/B3: 6.11655
  Sterimol/B4: 10.4285  Sterimol/L: 18.5519 
 
 Surface and Volume Properties
  Accessible surface: 782.369  Positive charged surface: 522.837  Negative charged surface: 259.532  Volume: 457.375
  Hydrophobic surface: 554.344  Hydrophilic surface: 228.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.