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ASINEX-ZINC03881658

 MMsINC code: MMs00291605
Type: Neutral
Formula: C20H28O2
SMILES:   O1c2c(C3OC(CCC3C1(CCC=C(C)C)C)C)cccc2
InChI:   InChI=1/C20H28O2/c1-14(2)8-7-13-20(4)17-12-11-15(3)21-19(17)16-9-5-6-10-18(16)22-20/h5-6,8-10,15,17,19H,7,11-13H2,1-4H3/t15-,17+,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.442 g/mol  logS: -4.85105  SlogP: 5.5358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843254  Sterimol/B1: 3.0246  Sterimol/B2: 3.04247  Sterimol/B3: 4.43601
  Sterimol/B4: 8.98103  Sterimol/L: 14.7161 
 
 Surface and Volume Properties
  Accessible surface: 568.261  Positive charged surface: 382.085  Negative charged surface: 186.176  Volume: 322.625
  Hydrophobic surface: 511.93  Hydrophilic surface: 56.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.