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PUBCHEM-ZINC05923336

 MMsINC code: MMs03445026
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CC(O)C\C(=C/C=C/2\C3CCC(CC)C3(CCC\2)C)\C1=C
InChI:   InChI=1/C21H32O2/c1-4-17-9-10-19-15(6-5-11-21(17,19)3)7-8-16-12-18(22)13-20(23)14(16)2/h7-8,17-20,22-23H,2,4-6,9-13H2,1,3H3/b15-7-,16-8+/t17-,18+,19+,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -6.65605  SlogP: 4.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698724  Sterimol/B1: 2.62791  Sterimol/B2: 3.25334  Sterimol/B3: 4.15911
  Sterimol/B4: 7.56971  Sterimol/L: 15.4791 
 
 Surface and Volume Properties
  Accessible surface: 569.72  Positive charged surface: 405.173  Negative charged surface: 164.546  Volume: 339.5
  Hydrophobic surface: 407.415  Hydrophilic surface: 162.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.