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NCID-ZINC05084825

 MMsINC code: MMs02438530
Type: Neutral
Formula: C22H38O3
SMILES:   O(C(=O)C1(C2CCC3C(CC(CO)C(C3)C(C)C)C2(CCC1)C)C)C
InChI:   InChI=1/C22H38O3/c1-14(2)17-11-15-7-8-19-21(3,18(15)12-16(17)13-23)9-6-10-22(19,4)20(24)25-5/h14-19,23H,6-13H2,1-5H3/t15-,16+,17-,18+,19+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=455.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.543 g/mol  logS: -6.76523  SlogP: 4.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275659  Sterimol/B1: 3.18356  Sterimol/B2: 3.41873  Sterimol/B3: 6.39337
  Sterimol/B4: 6.79191  Sterimol/L: 13.947 
 
 Surface and Volume Properties
  Accessible surface: 568.406  Positive charged surface: 455.486  Negative charged surface: 112.92  Volume: 361
  Hydrophobic surface: 450.96  Hydrophilic surface: 117.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.