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PUBCHEM-ZINC03947524

 MMsINC code: MMs03085008
Type: Neutral
Formula: C27H40O5
SMILES:   O(C(=O)C)C1CC2(O)C(C3C(C4CC5CCCCC5(C(=O)C)C4(CC3)C)CC2=O)(CC
1)C
InChI:   InChI=1/C27H40O5/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23(30)27(31)15-19(32-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-22,31H,5-15H2,1-4H3/t18-,19-,20-,21+,22-,24-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.612 g/mol  logS: -6.11757  SlogP: 4.6302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993996  Sterimol/B1: 2.22078  Sterimol/B2: 2.28055  Sterimol/B3: 6.00737
  Sterimol/B4: 7.12426  Sterimol/L: 18.729 
 
 Surface and Volume Properties
  Accessible surface: 647.005  Positive charged surface: 446.226  Negative charged surface: 200.779  Volume: 437.625
  Hydrophobic surface: 508.183  Hydrophilic surface: 138.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.