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NCID-ZINC05495799

 MMsINC code: MMs02467267
Type: Neutral
Formula: C16H24O5
SMILES:   O(C)C1=CC(=O)C2CC=CC(CCOCOC)C2(C)C1O
InChI:   InChI=1/C16H24O5/c1-16-11(7-8-21-10-19-2)5-4-6-12(16)13(17)9-14(20-3)15(16)18/h4-5,9,11-12,15,18H,6-8,10H2,1-3H3/t11-,12-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=76.2316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.363 g/mol  logS: -0.98061  SlogP: 1.6695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100398  Sterimol/B1: 2.39353  Sterimol/B2: 4.7768  Sterimol/B3: 5.22575
  Sterimol/B4: 6.36492  Sterimol/L: 14.3075 
 
 Surface and Volume Properties
  Accessible surface: 528.34  Positive charged surface: 409.629  Negative charged surface: 118.711  Volume: 289.625
  Hydrophobic surface: 383.492  Hydrophilic surface: 144.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.