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AURORAFEINCHEMIE-ZINC04084928

 MMsINC code: MMs00467924
Type: Neutral
Formula: C22H34N2O4
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CNCCCN2CCCC2=O)C1=O
InChI:   InChI=1/C22H34N2O4/c1-21-6-3-7-22(14-27-22)18(21)11-15-16(20(26)28-17(15)12-21)13-23-8-4-10-24-9-2-5-19(24)25/h15-18,23H,2-14H2,1H3/t15-,16-,17-,18-,21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=77.3652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -2.82752  SlogP: 2.1155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440384  Sterimol/B1: 2.29219  Sterimol/B2: 3.96887  Sterimol/B3: 4.92861
  Sterimol/B4: 5.07662  Sterimol/L: 20.542 
 
 Surface and Volume Properties
  Accessible surface: 664.107  Positive charged surface: 486.039  Negative charged surface: 178.068  Volume: 387.125
  Hydrophobic surface: 534.505  Hydrophilic surface: 129.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00467925
AURORAFEINCHEMIE-ZINC04084928