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AURORAFEINCHEMIE-ZINC04046982

 MMsINC code: MMs00464721
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)=113.005 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: 0.109131  Sterimol/B1: 2.08857  Sterimol/B2: 3.38882  Sterimol/B3: 5.74768
  Sterimol/B4: 6.05137  Sterimol/L: 15.1935 
 
 Surface and Volume Properties
  Accessible surface: 574.522  Positive charged surface: 439.795  Negative charged surface: 134.728  Volume: 355.125
  Hydrophobic surface: 456.411  Hydrophilic surface: 118.111
 
 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


MMs00464722
AURORAFEINCHEMIE-ZINC04046982