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PUBCHEM-ZINC06201910

 MMsINC code: MMs03609456
Type: Neutral
Formula: C21H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC3)C(C)(C)C(=O)C(O)=C1)C
InChI:   InChI=1/C21H30O3/c1-19(2)16-7-5-12-13-6-8-17(23)20(13,3)10-9-14(12)21(16,4)11-15(22)18(19)24/h7,11-14,17,22-23H,5-6,8-10H2,1-4H3/t12-,13-,14-,17-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.01707  SlogP: 4.177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217904  Sterimol/B1: 3.06714  Sterimol/B2: 4.09847  Sterimol/B3: 4.43719
  Sterimol/B4: 5.2665  Sterimol/L: 13.3369 
 
 Surface and Volume Properties
  Accessible surface: 516.953  Positive charged surface: 365.685  Negative charged surface: 151.268  Volume: 328.875
  Hydrophobic surface: 341.021  Hydrophilic surface: 175.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.