MMsINC Database Search


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MMsINC code: MMs03007318

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

o1cc(OC(=O)C)c2c1cc(OC(=O)C)cc2

InChI:

InChI=1/C12H10O5/c1-7(13)16-9-3-4-10-11(5-9)15-6-12(10)17-8(2)14/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6755 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.53725	SlogP: 2.2834	Reactive groups: 0

Topological Properties
Globularity: 0.0222777	Sterimol/B1: 2.73501	Sterimol/B2: 3.07864	Sterimol/B3: 3.36512
Sterimol/B4: 4.18786	Sterimol/L: 15.3986

Surface and Volume Properties
Accessible surface: 445.558	Positive charged surface: 242.656	Negative charged surface: 197.056	Volume: 206.5
Hydrophobic surface: 349.156	Hydrophilic surface: 96.402

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.