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PUBCHEM-ZINC06892400

 MMsINC code: MMs03893296
Type: Neutral
Formula: C20H28O3
SMILES:   O(CC)c1cc2C3C(C4CCC(O)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C20H28O3/c1-3-23-18-11-15-12(10-17(18)21)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)22/h10-11,13-14,16,19,21-22H,3-9H2,1-2H3/t13-,14-,16+,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.59598  SlogP: 4.00787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183243  Sterimol/B1: 2.6582  Sterimol/B2: 4.30006  Sterimol/B3: 4.4339
  Sterimol/B4: 6.97854  Sterimol/L: 14.4392 
 
 Surface and Volume Properties
  Accessible surface: 539.274  Positive charged surface: 401.602  Negative charged surface: 137.673  Volume: 316.625
  Hydrophobic surface: 406.974  Hydrophilic surface: 132.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.