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ALFAAESAR-ZINC00389862

MMsINC code: MMs00020865

Type: Neutral
Formula: C10H10O2
SMILES:   O(C(=O)C)c1ccc(cc1)C=C
InChI:   InChI=1/C10H10O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-7H,1H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.83509  SlogP: 2.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280705  Sterimol/B1: 2.795  Sterimol/B2: 2.9411  Sterimol/B3: 3.35972
  Sterimol/B4: 4.13874  Sterimol/L: 13.0939 
 
 Surface and Volume Properties
  Accessible surface: 373.321  Positive charged surface: 199.91  Negative charged surface: 173.412  Volume: 165.875
  Hydrophobic surface: 291.228  Hydrophilic surface: 82.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.