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ACROSORGANICS-ZINC01081432

 MMsINC code: MMs00008590
Type: Neutral
Formula: C24H25NO6
SMILES:   O1CCOC12CCC(NC(OCC1c3c(-c4c1cccc4)cccc3)=O)(CC2)C(O)=O
InChI:   InChI=1/C24H25NO6/c26-21(27)23(9-11-24(12-10-23)30-13-14-31-24)25-22(28)29-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,25,28)(H,26,27)

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Potential Energy
Epot(MMFF94)=110.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.53448  SlogP: 3.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654024  Sterimol/B1: 2.79918  Sterimol/B2: 4.78936  Sterimol/B3: 5.27499
  Sterimol/B4: 7.15132  Sterimol/L: 18.0029 
 
 Surface and Volume Properties
  Accessible surface: 675.746  Positive charged surface: 441.118  Negative charged surface: 224.614  Volume: 391.875
  Hydrophobic surface: 558.679  Hydrophilic surface: 117.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00008591
ACROSORGANICS-ZINC01081432