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PUBCHEM-ZINC05733117

 MMsINC code: MMs03364118
Type: Neutral
Formula: C28H46O
SMILES:   OC1CC2CC=C3C4CCC(C\C=C(/C(C(C)C)C)\C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H46O/c1-18(2)20(4)19(3)7-8-21-10-12-25-24-11-9-22-17-23(29)13-15-28(22,6)26(24)14-16-27(21,25)5/h7,11,18,20-23,25-26,29H,8-10,12-17H2,1-6H3/b19-7+/t20-,21-,22+,23+,25+,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -9.81648  SlogP: 7.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926704  Sterimol/B1: 3.53793  Sterimol/B2: 3.69668  Sterimol/B3: 5.04831
  Sterimol/B4: 5.48776  Sterimol/L: 19.4284 
 
 Surface and Volume Properties
  Accessible surface: 670.729  Positive charged surface: 500.853  Negative charged surface: 169.876  Volume: 444.5
  Hydrophobic surface: 525.148  Hydrophilic surface: 145.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.