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PUBCHEM-ZINC05527914

 MMsINC code: MMs03298495
Type: Neutral
Formula: C20H30O3
SMILES:   O=C1CC2(C(CC(=O)C=C2C)C(CCC(O)(C=C)C)(C)C1C)C
InChI:   InChI=1/C20H30O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h7,10,14,17,23H,1,8-9,11-12H2,2-6H3/t14-,17-,18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.19869  SlogP: 3.8604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.272454  Sterimol/B1: 2.03077  Sterimol/B2: 3.71719  Sterimol/B3: 4.49991
  Sterimol/B4: 8.3611  Sterimol/L: 12.9318 
 
 Surface and Volume Properties
  Accessible surface: 531.831  Positive charged surface: 312.204  Negative charged surface: 219.627  Volume: 331.375
  Hydrophobic surface: 330.486  Hydrophilic surface: 201.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.