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SIAL-ZINC04582719

MMsINC code: MMs03924443

Type: Neutral
Formula: C12H16O3
SMILES:   O(CCO)c1ccc(cc1OC)\C=C/C
InChI:   InChI=1/C12H16O3/c1-3-4-10-5-6-11(15-8-7-13)12(9-10)14-2/h3-6,9,13H,7-8H2,1-2H3/b4-3-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.1026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.257 g/mol  logS: -2.71019  SlogP: 2.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606443  Sterimol/B1: 2.12223  Sterimol/B2: 3.98295  Sterimol/B3: 4.78641
  Sterimol/B4: 5.21577  Sterimol/L: 13.3756 
 
 Surface and Volume Properties
  Accessible surface: 446.218  Positive charged surface: 329.199  Negative charged surface: 117.019  Volume: 213.375
  Hydrophobic surface: 362.561  Hydrophilic surface: 83.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.