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NCID-ZINC05495796

 MMsINC code: MMs02467265
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.131 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: 0.196282  Sterimol/B1: 2.483  Sterimol/B2: 4.5792  Sterimol/B3: 5.25435
  Sterimol/B4: 6.29089  Sterimol/L: 13.0189 
 
 Surface and Volume Properties
  Accessible surface: 498.046  Positive charged surface: 391.042  Negative charged surface: 107.004  Volume: 283.125
  Hydrophobic surface: 356.465  Hydrophilic surface: 141.581
 
 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.