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IBS-ZINC02093185

 MMsINC code: MMs01782834
Type: Neutral
Formula: C24H39NO4
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(CNCCC=2CCCCC=2)C1=O
InChI:   InChI=1/C24H39NO4/c1-22-11-7-12-23(2,28-3)24(22,27)14-18-19(21(26)29-20(18)15-22)16-25-13-10-17-8-5-4-6-9-17/h8,18-20,25,27H,4-7,9-16H2,1-3H3/t18-,19-,20+,22-,23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=157.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.579 g/mol  logS: -3.56659  SlogP: 3.7445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751375  Sterimol/B1: 2.99642  Sterimol/B2: 3.41834  Sterimol/B3: 4.62494
  Sterimol/B4: 6.78723  Sterimol/L: 18.3275 
 
 Surface and Volume Properties
  Accessible surface: 669.539  Positive charged surface: 506.726  Negative charged surface: 162.814  Volume: 412.125
  Hydrophobic surface: 527.221  Hydrophilic surface: 142.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01782835
IBS-ZINC02093185