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PUBCHEM-ZINC06931191

 MMsINC code: MMs03905580
Type: Neutral
Formula: C20H30O2
SMILES:   OC1(CCC2C3C(=CCC12C)C1(C(CC(=O)CC1)CC3)C)C
InChI:   InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,13,15,17,22H,4-6,8-12H2,1-3H3/t13-,15+,17+,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -3.52468  SlogP: 4.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152236  Sterimol/B1: 2.32884  Sterimol/B2: 3.27331  Sterimol/B3: 4.36656
  Sterimol/B4: 6.16741  Sterimol/L: 13.953 
 
 Surface and Volume Properties
  Accessible surface: 495.353  Positive charged surface: 352.961  Negative charged surface: 142.393  Volume: 310.875
  Hydrophobic surface: 372.819  Hydrophilic surface: 122.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.