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NCID-ZINC04743896

 MMsINC code: MMs02399704
Type: Neutral
Formula: C27H34O6
SMILES:   OC1CC2=CCC3C4Cc5c(C4(CCC3C2(CC1)C)C)c(O)cc(C(OC)=O)c5C(OC)=O
InChI:   InChI=1/C27H34O6/c1-26-9-7-15(28)11-14(26)5-6-16-19(26)8-10-27(2)20(16)12-17-22(25(31)33-4)18(24(30)32-3)13-21(29)23(17)27/h5,13,15-16,19-20,28-29H,6-12H2,1-4H3/t15-,16+,19-,20-,26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.563 g/mol  logS: -6.73367  SlogP: 4.30277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469026  Sterimol/B1: 1.98831  Sterimol/B2: 4.2419  Sterimol/B3: 5.04476
  Sterimol/B4: 6.98622  Sterimol/L: 20.0095 
 
 Surface and Volume Properties
  Accessible surface: 688.579  Positive charged surface: 520.623  Negative charged surface: 167.956  Volume: 433.125
  Hydrophobic surface: 506.764  Hydrophilic surface: 181.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.