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NCID-ZINC01761302

 MMsINC code: MMs02367432
Type: Neutral
Formula: C22H36O3
SMILES:   O1CC(=CC1=O)C1CCC(CC1)C(C(CC)C1CCC(O)CC1)CC
InChI:   InChI=1/C22H36O3/c1-3-20(21(4-2)17-9-11-19(23)12-10-17)16-7-5-15(6-8-16)18-13-22(24)25-14-18/h13,15-17,19-21,23H,3-12,14H2,1-2H3/t15-,16+,17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.527 g/mol  logS: -7.25342  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253313  Sterimol/B1: 2.2404  Sterimol/B2: 2.81627  Sterimol/B3: 7.04304
  Sterimol/B4: 7.81388  Sterimol/L: 14.0138 
 
 Surface and Volume Properties
  Accessible surface: 572.447  Positive charged surface: 403.949  Negative charged surface: 168.498  Volume: 367.625
  Hydrophobic surface: 403.264  Hydrophilic surface: 169.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.