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PUBCHEM-ZINC06036428

 MMsINC code: MMs03506262
Type: Neutral
Formula: C23H36O3
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCO)C)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C23H36O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,15,19-22,24-26H,2,4-5,8-14H2,1,3H3/b17-6-,18-7+/t15-,19-,20-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -6.21639  SlogP: 4.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143444  Sterimol/B1: 3.62192  Sterimol/B2: 5.36121  Sterimol/B3: 5.66154
  Sterimol/B4: 5.89276  Sterimol/L: 15.1741 
 
 Surface and Volume Properties
  Accessible surface: 624.544  Positive charged surface: 460.779  Negative charged surface: 163.766  Volume: 379.5
  Hydrophobic surface: 425.314  Hydrophilic surface: 199.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.