MMsINC Database Search


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MMsINC code: MMs02313637

Type: Neutral
Formula: C₁₀H₈O₆

SMILES:

Oc1ccc(cc1C(OC)=O)C(=O)C(O)=O

InChI:

InChI=1/C10H8O6/c1-16-10(15)6-4-5(2-3-7(6)11)8(12)9(13)14/h2-4,11H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9195 kcal/mol

Physical Properties
Molecular Weight: 224.168 g/mol	logS: -1.70541	SlogP: 0.4461	Reactive groups: 0

Topological Properties
Globularity: 0.0151372	Sterimol/B1: 2.3729	Sterimol/B2: 2.37648	Sterimol/B3: 2.80838
Sterimol/B4: 7.16907	Sterimol/L: 11.2443

Surface and Volume Properties
Accessible surface: 402.661	Positive charged surface: 251.094	Negative charged surface: 151.567	Volume: 186.75
Hydrophobic surface: 193.25	Hydrophilic surface: 209.411

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02313638
NCID-ZINC01679037