MMsINC Database Search


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MMsINC code: MMs00007268

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2cc(OC)ccc2C=CC1=O

InChI:

InChI=1/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0767 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.82138	SlogP: 1.6274	Reactive groups: 0

Topological Properties
Globularity: 0.00985967	Sterimol/B1: 2.37404	Sterimol/B2: 2.37508	Sterimol/B3: 3.74722
Sterimol/B4: 4.14469	Sterimol/L: 12.1903

Surface and Volume Properties
Accessible surface: 359.536	Positive charged surface: 217.535	Negative charged surface: 142	Volume: 163.5
Hydrophobic surface: 282.899	Hydrophilic surface: 76.637

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.