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PUBCHEM-ZINC06824754

 MMsINC code: MMs03869161
Type: Neutral
Formula: C20H32O3
SMILES:   O(C)C1C2(C(CC1O)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C
InChI:   InChI=1/C20H32O3/c1-19-8-6-13(21)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(22)18(20)23-3/h4,13-18,21-22H,5-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -3.5576  SlogP: 3.2959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113693  Sterimol/B1: 2.185  Sterimol/B2: 3.03204  Sterimol/B3: 5.46146
  Sterimol/B4: 5.92257  Sterimol/L: 15.5884 
 
 Surface and Volume Properties
  Accessible surface: 537.018  Positive charged surface: 425.912  Negative charged surface: 111.106  Volume: 329.875
  Hydrophobic surface: 400.743  Hydrophilic surface: 136.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.