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ANALYTICONDISCOVERY-ZINC03841832

 MMsINC code: MMs00028584
Type: Neutral
Formula: C21H32N2O4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)NCc1cccnc1
InChI:   InChI=1/C21H32N2O4/c1-20-8-7-18(26)21(2,13-24)17(20)6-5-16(25)15(20)10-19(27)23-12-14-4-3-9-22-11-14/h3-4,9,11,15-18,24-26H,5-8,10,12-13H2,1-2H3,(H,23,27)/t15-,16-,17-,18-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.497 g/mol  logS: -1.67424  SlogP: 1.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115314  Sterimol/B1: 2.18739  Sterimol/B2: 4.08804  Sterimol/B3: 5.9769
  Sterimol/B4: 6.08555  Sterimol/L: 17.6811 
 
 Surface and Volume Properties
  Accessible surface: 614.428  Positive charged surface: 471.039  Negative charged surface: 143.389  Volume: 366.25
  Hydrophobic surface: 411.367  Hydrophilic surface: 203.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.