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CHEMDIV-ZINC03895991

 MMsINC code: MMs00917715
Type: Neutral
Formula: C20H36N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C1CCC(CC1)C)C(CC)C)C(C)C)C
InChI:   InChI=1/C20H36N2O4/c1-7-14(5)17(19(24)21-16(12(2)3)20(25)26-6)22-18(23)15-10-8-13(4)9-11-15/h12-17H,7-11H2,1-6H3,(H,21,24)(H,22,23)/t13-,14-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.518 g/mol  logS: -4.69031  SlogP: 2.6574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765506  Sterimol/B1: 1.969  Sterimol/B2: 3.43258  Sterimol/B3: 3.97773
  Sterimol/B4: 8.79588  Sterimol/L: 17.7439 
 
 Surface and Volume Properties
  Accessible surface: 643.826  Positive charged surface: 478.803  Negative charged surface: 165.023  Volume: 383.75
  Hydrophobic surface: 478.234  Hydrophilic surface: 165.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.