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CHEMBRIDGE-ZINC02905620

 MMsINC code: MMs00740264
Type: Neutral
Formula: C15H16O2
SMILES:   O(C)c1ccc(cc1)\C=C\C=C\C=C\C(=O)C
InChI:   InChI=1/C15H16O2/c1-13(16)7-5-3-4-6-8-14-9-11-15(17-2)12-10-14/h3-12H,1-2H3/b4-3+,7-5+,8-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.291 g/mol  logS: -4.51879  SlogP: 3.4098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00424083  Sterimol/B1: 2.37519  Sterimol/B2: 2.37537  Sterimol/B3: 2.64969
  Sterimol/B4: 5.48173  Sterimol/L: 18.7148 
 
 Surface and Volume Properties
  Accessible surface: 510.749  Positive charged surface: 295.474  Negative charged surface: 215.275  Volume: 246.625
  Hydrophobic surface: 459.391  Hydrophilic surface: 51.358
 
 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.