MMsINC Database Search


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MMsINC code: MMs03538752

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1C(=CC(O)=CC1=O)\C=C\c1ccc(O)cc1

InChI:

InChI=1/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7104 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.1308	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.00177222	Sterimol/B1: 2.13804	Sterimol/B2: 2.1981	Sterimol/B3: 3.11841
Sterimol/B4: 5.16663	Sterimol/L: 15.0244

Surface and Volume Properties
Accessible surface: 442.554	Positive charged surface: 230.202	Negative charged surface: 212.351	Volume: 212.625
Hydrophobic surface: 284.253	Hydrophilic surface: 158.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.