MMsINC Database Search


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MMsINC code: MMs00088157

Type: Neutral
Formula: C₁₆H₁₀O₇

SMILES:

OC(=O)c1cc(ccc1C(O)=O)C(=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H10O7/c17-13(8-1-3-9(4-2-8)14(18)19)10-5-6-11(15(20)21)12(7-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1579 kcal/mol

Physical Properties
Molecular Weight: 314.249 g/mol	logS: -3.36589	SlogP: 2.0122	Reactive groups: 0

Topological Properties
Globularity: 0.026584	Sterimol/B1: 2.77357	Sterimol/B2: 3.18392	Sterimol/B3: 3.33491
Sterimol/B4: 7.07163	Sterimol/L: 15.9406

Surface and Volume Properties
Accessible surface: 505.733	Positive charged surface: 264.048	Negative charged surface: 241.685	Volume: 262.375
Hydrophobic surface: 207.482	Hydrophilic surface: 298.251

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs00088158
ASINEX-ZINC00188362