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NCID-ZINC05766846

 MMsINC code: MMs02497019
Type: Neutral
Formula: C21H30O2
SMILES:   Oc1ccc(O)cc1CC1(C2CCCC(=C)C2(CCC1C)C)C
InChI:   InChI=1/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19,22-23H,1,5-7,10-11,13H2,2-4H3/t15-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -6.97958  SlogP: 5.43907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287847  Sterimol/B1: 2.26127  Sterimol/B2: 3.01164  Sterimol/B3: 4.90076
  Sterimol/B4: 8.84682  Sterimol/L: 11.8162 
 
 Surface and Volume Properties
  Accessible surface: 513.702  Positive charged surface: 337.346  Negative charged surface: 176.357  Volume: 327.5
  Hydrophobic surface: 364.474  Hydrophilic surface: 149.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.