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PUBCHEM-ZINC06411711

 MMsINC code: MMs03714892
Type: Tautomer
Formula: C20H34O2
SMILES:   OC1=CC2C(CCC(CC)C)(C)C(CCC2(C)C(C)C1=O)C
InChI:   InChI=1/C20H34O2/c1-7-13(2)8-10-19(5)14(3)9-11-20(6)15(4)18(22)16(21)12-17(19)20/h12-15,17,21H,7-11H2,1-6H3/t13-,14-,15+,17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.49 g/mol  logS: -7.01383  SlogP: 5.5321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239458  Sterimol/B1: 3.04768  Sterimol/B2: 3.83389  Sterimol/B3: 4.87023
  Sterimol/B4: 7.17443  Sterimol/L: 13.2428 
 
 Surface and Volume Properties
  Accessible surface: 538.418  Positive charged surface: 360.883  Negative charged surface: 177.535  Volume: 331.625
  Hydrophobic surface: 351.872  Hydrophilic surface: 186.546
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03714891
PUBCHEM-ZINC06411711