MMsINC Database Search


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MMsINC code: MMs00003497

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2

InChI:

InChI=1/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1024 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.82459	SlogP: 2.714	Reactive groups: 1

Topological Properties
Globularity: 0.00377013	Sterimol/B1: 2.16333	Sterimol/B2: 2.20989	Sterimol/B3: 3.65934
Sterimol/B4: 5.37067	Sterimol/L: 14.2168

Surface and Volume Properties
Accessible surface: 457.126	Positive charged surface: 249.594	Negative charged surface: 207.533	Volume: 228.25
Hydrophobic surface: 324.745	Hydrophilic surface: 132.381

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.