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MICROSOURCE-ZINC03983997

 MMsINC code: MMs02189664
Type: Neutral
Formula: C20H28O3
SMILES:   o1c2CCC3(C4C5(CC(O)(C(C5)CC4)CO)CCC3c2cc1)C
InChI:   InChI=1/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15+,17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -4.94609  SlogP: 3.63927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169272  Sterimol/B1: 2.34602  Sterimol/B2: 3.838  Sterimol/B3: 4.77934
  Sterimol/B4: 5.49563  Sterimol/L: 14.329 
 
 Surface and Volume Properties
  Accessible surface: 505.911  Positive charged surface: 363.447  Negative charged surface: 142.464  Volume: 313.5
  Hydrophobic surface: 405.11  Hydrophilic surface: 100.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.