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NCID-ZINC05830723

 MMsINC code: MMs02503656
Type: Neutral
Formula: C20H34O2
SMILES:   OC1(CCC2C(C)(C)C(O)CCC2(C)C1C\C=C(\C=C)/C)C
InChI:   InChI=1/C20H34O2/c1-7-14(2)8-9-16-19(5)12-11-17(21)18(3,4)15(19)10-13-20(16,6)22/h7-8,15-17,21-22H,1,9-13H2,2-6H3/b14-8-/t15-,16+,17-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -4.43512  SlogP: 4.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135174  Sterimol/B1: 3.38751  Sterimol/B2: 4.26854  Sterimol/B3: 5.08371
  Sterimol/B4: 5.3371  Sterimol/L: 14.2 
 
 Surface and Volume Properties
  Accessible surface: 536.783  Positive charged surface: 359.461  Negative charged surface: 177.322  Volume: 333.75
  Hydrophobic surface: 366.623  Hydrophilic surface: 170.16
 
 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.