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CHEMSTAR-ZINC04501794

 MMsINC code: MMs01112387
Type: Neutral
Formula: C16H16O4
SMILES:   O1C(=O)C(=Cc2ccccc2)C(OC12CCCCC2)=O
InChI:   InChI=1/C16H16O4/c17-14-13(11-12-7-3-1-4-8-12)15(18)20-16(19-14)9-5-2-6-10-16/h1,3-4,7-8,11H,2,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.3 g/mol  logS: -4.36613  SlogP: 2.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638236  Sterimol/B1: 3.10156  Sterimol/B2: 3.21801  Sterimol/B3: 3.43362
  Sterimol/B4: 5.36237  Sterimol/L: 14.9453 
 
 Surface and Volume Properties
  Accessible surface: 479.227  Positive charged surface: 282.336  Negative charged surface: 196.891  Volume: 257.5
  Hydrophobic surface: 401.409  Hydrophilic surface: 77.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.