MMsINC Database Search


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MMsINC code: MMs00082409

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O1c2c(C(=CC1=O)c1ccccc1)c(O)cc(O)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9808 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.82459	SlogP: 2.26579	Reactive groups: 0

Topological Properties
Globularity: 0.0921562	Sterimol/B1: 3.34739	Sterimol/B2: 3.44083	Sterimol/B3: 3.55977
Sterimol/B4: 6.82215	Sterimol/L: 12.7993

Surface and Volume Properties
Accessible surface: 442.051	Positive charged surface: 247.749	Negative charged surface: 194.301	Volume: 227.75
Hydrophobic surface: 300.201	Hydrophilic surface: 141.85

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.