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NCID-ZINC05084828

 MMsINC code: MMs02438533
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.232 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: 0.150561  Sterimol/B1: 3.28149  Sterimol/B2: 3.96182  Sterimol/B3: 5.02456
  Sterimol/B4: 5.70136  Sterimol/L: 15.7093 
 
 Surface and Volume Properties
  Accessible surface: 589.21  Positive charged surface: 461.531  Negative charged surface: 127.679  Volume: 370.625
  Hydrophobic surface: 455.301  Hydrophilic surface: 133.909
 
 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.