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CHEMBRIDGE-ZINC04810496

 MMsINC code: MMs00789054
Type: Neutral
Formula: C21H26N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H26N2O4/c24-19(22-15-6-2-1-3-7-15)14-10-12-16(13-11-14)23-20(25)17-8-4-5-9-18(17)21(26)27/h4-5,10-13,15,17-18H,1-3,6-9H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.13154  SlogP: 3.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560728  Sterimol/B1: 3.43274  Sterimol/B2: 4.55074  Sterimol/B3: 4.67912
  Sterimol/B4: 5.00434  Sterimol/L: 18.7194 
 
 Surface and Volume Properties
  Accessible surface: 647.213  Positive charged surface: 439.952  Negative charged surface: 207.262  Volume: 356.25
  Hydrophobic surface: 484.57  Hydrophilic surface: 162.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00789055
CHEMBRIDGE-ZINC04810496