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IBS-ZINC00088382

 MMsINC code: MMs01729685
Type: Tautomer
Formula: C13H14O2
SMILES:   O=C/1CCCC\C\1=C(\O)/c1ccccc1
InChI:   InChI=1/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,15H,4-5,8-9H2/b13-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.253 g/mol  logS: -2.50895  SlogP: 3.0988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111352  Sterimol/B1: 3.20437  Sterimol/B2: 3.30658  Sterimol/B3: 3.50968
  Sterimol/B4: 4.96141  Sterimol/L: 12.2809 
 
 Surface and Volume Properties
  Accessible surface: 402.771  Positive charged surface: 266.037  Negative charged surface: 136.734  Volume: 205.125
  Hydrophobic surface: 350.897  Hydrophilic surface: 51.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01729682
IBS-ZINC00088382