MMsINC Database Search


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MMsINC code: MMs03547679

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

O(CC=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C12H10O2/c13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6758 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -3.34569	SlogP: 2.4175	Reactive groups: 1

Topological Properties
Globularity: 0.0170852	Sterimol/B1: 2.42822	Sterimol/B2: 2.54946	Sterimol/B3: 3.43894
Sterimol/B4: 6.22615	Sterimol/L: 12.4246

Surface and Volume Properties
Accessible surface: 394.786	Positive charged surface: 219.653	Negative charged surface: 164.062	Volume: 184.875
Hydrophobic surface: 324.868	Hydrophilic surface: 69.918

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.