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PUBCHEM-ZINC06272783

 MMsINC code: MMs03651666
Type: Neutral
Formula: C20H32O2
SMILES:   OC(=O)CC(C\C=C\C(\C=C\C=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C20H32O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8,11-12,15-16H,7,9-10,13-14H2,1-5H3,(H,21,22)/b8-6+,12-11+/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.474 g/mol  logS: -6.80296  SlogP: 5.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543416  Sterimol/B1: 2.45524  Sterimol/B2: 3.26834  Sterimol/B3: 4.0238
  Sterimol/B4: 7.08366  Sterimol/L: 18.6006 
 
 Surface and Volume Properties
  Accessible surface: 606.281  Positive charged surface: 432.959  Negative charged surface: 173.322  Volume: 341.25
  Hydrophobic surface: 435.132  Hydrophilic surface: 171.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03651667
PUBCHEM-ZINC06272783