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NCID-ZINC01728568

 MMsINC code: MMs02351893
Type: Neutral
Formula: C12H10O2
SMILES:   O(C)C1=CC=2C(=CC1=O)C=CC=CC=2
InChI:   InChI=1/C12H10O2/c1-14-12-8-10-6-4-2-3-5-9(10)7-11(12)13/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.21 g/mol  logS: -2.85426  SlogP: 2.0782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00929918  Sterimol/B1: 2.37411  Sterimol/B2: 2.37628  Sterimol/B3: 3.61397
  Sterimol/B4: 5.59777  Sterimol/L: 12.1653 
 
 Surface and Volume Properties
  Accessible surface: 382.205  Positive charged surface: 217.212  Negative charged surface: 153.053  Volume: 187.125
  Hydrophobic surface: 324.276  Hydrophilic surface: 57.929
 
 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.