MMsINC Database Search


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MMsINC code: MMs00006315

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

Oc1ccc2c(cccc2)c1C(=O)C

InChI:

InChI=1/C12H10O2/c1-8(13)12-10-5-3-2-4-9(10)6-7-11(12)14/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8771 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.21308	SlogP: 2.748	Reactive groups: 0

Topological Properties
Globularity: 0.0705686	Sterimol/B1: 2.09734	Sterimol/B2: 2.80237	Sterimol/B3: 4.04898
Sterimol/B4: 6.52866	Sterimol/L: 10.5389

Surface and Volume Properties
Accessible surface: 371.583	Positive charged surface: 198.087	Negative charged surface: 163.75	Volume: 183.75
Hydrophobic surface: 296.471	Hydrophilic surface: 75.112

Pharmacophoric Properties
Hydrogen bond donors: 1	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.