MMsINC Database Search


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MMsINC code: MMs02192097

Type: Neutral
Formula: C₁₂H₈O₂

SMILES:

O1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7668 kcal/mol

Physical Properties
Molecular Weight: 184.194 g/mol	logS: -4.12828	SlogP: 3.5846	Reactive groups: 0

Topological Properties
Globularity: 1.81707e-07	Sterimol/B1: 2.09746	Sterimol/B2: 2.09841	Sterimol/B3: 3.25922
Sterimol/B4: 4.64233	Sterimol/L: 11.9915

Surface and Volume Properties
Accessible surface: 381.106	Positive charged surface: 207.309	Negative charged surface: 173.797	Volume: 177.375
Hydrophobic surface: 381.106	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.