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PUBCHEM-ZINC05453140

 MMsINC code: MMs03273487
Type: Neutral
Formula: C27H46O2
SMILES:   OC1C=2C(CCC3(C=2CCC3C(CCCC(C)C)C)C)C2(C(C1)CC(O)CC2)C
InChI:   InChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-21,23-24,28-29H,6-16H2,1-5H3/t18-,19-,20+,21-,23+,24-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.663 g/mol  logS: -8.81387  SlogP: 6.5036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549672  Sterimol/B1: 1.97383  Sterimol/B2: 3.52036  Sterimol/B3: 5.50277
  Sterimol/B4: 5.64729  Sterimol/L: 21.1249 
 
 Surface and Volume Properties
  Accessible surface: 681.64  Positive charged surface: 521.214  Negative charged surface: 160.426  Volume: 439.75
  Hydrophobic surface: 508.47  Hydrophilic surface: 173.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.