MMsINC Database Search


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MMsINC code: MMs00042241

Type: Neutral
Formula: C₁₅H₁₀O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)C(O)=C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4665 kcal/mol

Physical Properties
Molecular Weight: 254.241 g/mol	logS: -3.86062	SlogP: 2.8941	Reactive groups: 1

Topological Properties
Globularity: 0.0433903	Sterimol/B1: 2.90401	Sterimol/B2: 3.00928	Sterimol/B3: 3.15114
Sterimol/B4: 5.68532	Sterimol/L: 14.1423

Surface and Volume Properties
Accessible surface: 454.659	Positive charged surface: 255.28	Negative charged surface: 199.379	Volume: 228.375
Hydrophobic surface: 327.116	Hydrophilic surface: 127.543

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.