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PUBCHEM-ZINC03985550

 MMsINC code: MMs03086287
Type: Neutral
Formula: C27H44O3
SMILES:   OC1CC(CC(O)C1)=C\C=C/1\C2CCC(C(\C=C\C(C(O)(C)C)C)C)C2(CCC\1)
C
InChI:   InChI=1/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.646 g/mol  logS: -6.9417  SlogP: 5.5606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058591  Sterimol/B1: 3.04405  Sterimol/B2: 3.51153  Sterimol/B3: 5.01751
  Sterimol/B4: 8.46468  Sterimol/L: 20.0486 
 
 Surface and Volume Properties
  Accessible surface: 734.036  Positive charged surface: 538.308  Negative charged surface: 195.728  Volume: 450.75
  Hydrophobic surface: 519.881  Hydrophilic surface: 214.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.