MMsINC Database Search


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MMsINC code: MMs02272154

Type: Neutral
Formula: C₁₀H₈O₃

SMILES:

O1c2c(C=C(OC)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2878 kcal/mol

Physical Properties
Molecular Weight: 176.171 g/mol	logS: -2.85741	SlogP: 1.5929	Reactive groups: 0

Topological Properties
Globularity: 0.0189905	Sterimol/B1: 2.4253	Sterimol/B2: 2.59276	Sterimol/B3: 3.34963
Sterimol/B4: 5.23814	Sterimol/L: 12.0619

Surface and Volume Properties
Accessible surface: 356.599	Positive charged surface: 212.627	Negative charged surface: 143.972	Volume: 163.875
Hydrophobic surface: 282.624	Hydrophilic surface: 73.975

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.