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PUBCHEM-ZINC05758858

 MMsINC code: MMs03373069
Type: Neutral
Formula: C27H44O4
SMILES:   OC12CC(O)CCC1(C1C(=CC2=O)C2(O)CCC(C(CCCC(C)C)C)C2(CC1)C)C
InChI:   InChI=1/C27H44O4/c1-17(2)7-6-8-18(3)20-11-14-26(30)22-15-23(29)27(31)16-19(28)9-12-25(27,5)21(22)10-13-24(20,26)4/h15,17-21,28,30-31H,6-14,16H2,1-5H3/t18-,19+,20-,21+,24-,25-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.645 g/mol  logS: -6.78709  SlogP: 4.7975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109522  Sterimol/B1: 3.03076  Sterimol/B2: 4.19235  Sterimol/B3: 5.35466
  Sterimol/B4: 6.62024  Sterimol/L: 17.9343 
 
 Surface and Volume Properties
  Accessible surface: 673.654  Positive charged surface: 487.949  Negative charged surface: 185.705  Volume: 445.5
  Hydrophobic surface: 479.263  Hydrophilic surface: 194.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.