MMsINC Database Search


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MMsINC code: MMs00103913

Type: Neutral
Formula: C₁₀H₈O₅

SMILES:

Oc1c(cc(cc1C=O)C(OC)=O)C=O

InChI:

InChI=1/C10H8O5/c1-15-10(14)6-2-7(4-11)9(13)8(3-6)5-12/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0478 kcal/mol

Physical Properties
Molecular Weight: 208.169 g/mol	logS: -1.41688	SlogP: 0.8038	Reactive groups: 1

Topological Properties
Globularity: 0.0126957	Sterimol/B1: 2.36622	Sterimol/B2: 2.38377	Sterimol/B3: 5.22225
Sterimol/B4: 5.22402	Sterimol/L: 11.6729

Surface and Volume Properties
Accessible surface: 395.035	Positive charged surface: 262.631	Negative charged surface: 132.404	Volume: 181.625
Hydrophobic surface: 194.2	Hydrophilic surface: 200.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.