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PUBCHEM-ZINC02144168

 MMsINC code: MMs02876518
Type: Neutral
Formula: C11H14O3
SMILES:   o1cccc1C(OCC=C)OCC=C
InChI:   InChI=1/C11H14O3/c1-3-7-13-11(14-8-4-2)10-6-5-9-12-10/h3-6,9,11H,1-2,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.26848  SlogP: 2.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880748  Sterimol/B1: 2.21644  Sterimol/B2: 2.83775  Sterimol/B3: 3.13196
  Sterimol/B4: 9.29732  Sterimol/L: 11.6088 
 
 Surface and Volume Properties
  Accessible surface: 454.195  Positive charged surface: 238.293  Negative charged surface: 215.903  Volume: 202.5
  Hydrophobic surface: 312.138  Hydrophilic surface: 142.057
 
 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.