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PUBCHEM-ZINC03871836

 MMsINC code: MMs03080744
Type: Neutral
Formula: C20H30N2O4
SMILES:   O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCC)C=O
InChI:   InChI=1/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -4.93179  SlogP: 3.4678  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741762  Sterimol/B1: 2.47977  Sterimol/B2: 4.6404  Sterimol/B3: 5.88533
  Sterimol/B4: 6.92878  Sterimol/L: 19.5101 
 
 Surface and Volume Properties
  Accessible surface: 697.133  Positive charged surface: 470.478  Negative charged surface: 226.655  Volume: 370.75
  Hydrophobic surface: 510.793  Hydrophilic surface: 186.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.