MMsINC Database Search


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MMsINC code: MMs00995232

Type: Neutral
Formula: C₁₅H₁₀O₇

SMILES:

O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H10O7/c16-13(17)8-1-3-9(4-2-8)22-10-5-6-11(14(18)19)12(7-10)15(20)21/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)=73.1379 kcal/mol

Physical Properties
Molecular Weight: 302.238 g/mol	logS: -3.07579	SlogP: 2.5735	Reactive groups: 0

Topological Properties
Globularity: 0.109909	Sterimol/B1: 3.20201	Sterimol/B2: 3.38943	Sterimol/B3: 4.67337
Sterimol/B4: 5.18594	Sterimol/L: 14.8892

Surface and Volume Properties
Accessible surface: 504.115	Positive charged surface: 276.011	Negative charged surface: 228.104	Volume: 253.25
Hydrophobic surface: 238.9	Hydrophilic surface: 265.215

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00995233
CHEMDIV-ZINC05205347