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PUBCHEM-ZINC04480354

 MMsINC code: MMs03125175
Type: Neutral
Formula: C21H33NO3
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CCCCC2CO)C1=O
InChI:   InChI=1/C21H33NO3/c1-14-6-5-8-21(2)11-19-16(10-18(14)21)17(20(24)25-19)12-22-9-4-3-7-15(22)13-23/h15-19,23H,1,3-13H2,2H3/t15-,16+,17+,18+,19-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=134.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -3.83764  SlogP: 3.1474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147676  Sterimol/B1: 2.29385  Sterimol/B2: 2.71749  Sterimol/B3: 5.81671
  Sterimol/B4: 6.87442  Sterimol/L: 15.2392 
 
 Surface and Volume Properties
  Accessible surface: 563.163  Positive charged surface: 424.153  Negative charged surface: 139.01  Volume: 349.25
  Hydrophobic surface: 428.096  Hydrophilic surface: 135.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03125176
PUBCHEM-ZINC04480354