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MMsINC code: MMs01074422

Type: Neutral
Formula: C₁₅H₁₀O₆

SMILES:

OC(=O)c1cc(cc(C(O)=O)c1-c1ccccc1)C(O)=O

InChI:

InChI=1/C15H10O6/c16-13(17)9-6-10(14(18)19)12(11(7-9)15(20)21)8-4-2-1-3-5-8/h1-7H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2795 kcal/mol

Physical Properties
Molecular Weight: 286.239 g/mol	logS: -3.71946	SlogP: 2.4482	Reactive groups: 0

Topological Properties
Globularity: 0.0729805	Sterimol/B1: 3.32763	Sterimol/B2: 3.34364	Sterimol/B3: 5.53324
Sterimol/B4: 5.97671	Sterimol/L: 14.0709

Surface and Volume Properties
Accessible surface: 468.673	Positive charged surface: 273.069	Negative charged surface: 194.232	Volume: 244.5
Hydrophobic surface: 221.957	Hydrophilic surface: 246.716

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

MMs01074423
CHEMSTAR-ZINC00285251