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ENAMINE-ZINC03443617

 MMsINC code: MMs01445810
Type: Neutral
Formula: C23H33NO3
SMILES:   O(C(=O)C1CCC(CC1)C(C)(C)C)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H33NO3/c1-23(2,3)18-13-11-17(12-14-18)22(26)27-15-21(25)24-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,17-18,20H,6,8,10-15H2,1-3H3,(H,24,25)/t17-,18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.521 g/mol  logS: -6.75544  SlogP: 4.67137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341342  Sterimol/B1: 2.79206  Sterimol/B2: 4.35961  Sterimol/B3: 4.39266
  Sterimol/B4: 5.62835  Sterimol/L: 19.8203 
 
 Surface and Volume Properties
  Accessible surface: 676.97  Positive charged surface: 469.39  Negative charged surface: 207.579  Volume: 386.375
  Hydrophobic surface: 556.241  Hydrophilic surface: 120.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.