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NCID-ZINC05940111

 MMsINC code: MMs02512103
Type: Neutral
Formula: C27H40O6
SMILES:   O1C(CC2C3(C(CCC12COC(=O)C)C1(C(CC3)C(CCC1)(C)C)C)C)C1=CC(OC1
O)=O
InChI:   InChI=1/C27H40O6/c1-16(28)31-15-27-12-8-20-25(4)10-6-9-24(2,3)19(25)7-11-26(20,5)21(27)14-18(33-27)17-13-22(29)32-23(17)30/h13,18-21,23,30H,6-12,14-15H2,1-5H3/t18-,19-,20-,21+,23+,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.611 g/mol  logS: -8.57419  SlogP: 4.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124285  Sterimol/B1: 2.28586  Sterimol/B2: 3.87017  Sterimol/B3: 4.20124
  Sterimol/B4: 9.83088  Sterimol/L: 16.762 
 
 Surface and Volume Properties
  Accessible surface: 663.256  Positive charged surface: 425.958  Negative charged surface: 237.298  Volume: 446.125
  Hydrophobic surface: 435.117  Hydrophilic surface: 228.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.