MMsINC Database Search


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MMsINC code: MMs00292322

Type: Neutral
Formula: C₁₃H₈O₄

SMILES:

O1c2c(ccc(O)c2)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C13H8O4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2728 kcal/mol

Physical Properties
Molecular Weight: 228.203 g/mol	logS: -3.28274	SlogP: 2.4345	Reactive groups: 0

Topological Properties
Globularity: 0.0132877	Sterimol/B1: 2.14357	Sterimol/B2: 2.53949	Sterimol/B3: 3.8632
Sterimol/B4: 4.57783	Sterimol/L: 12.9515

Surface and Volume Properties
Accessible surface: 408.73	Positive charged surface: 231.703	Negative charged surface: 177.028	Volume: 198.875
Hydrophobic surface: 269.487	Hydrophilic surface: 139.243

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.