MMsINC Database Search


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MMsINC code: MMs00002685

Type: Ionized
Formula: C₁₆H₁₁O₆-

SMILES:

O(C(=O)c1ccccc1OC(=O)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.322 kcal/mol

Physical Properties
Molecular Weight: 299.258 g/mol	logS: -4.08231	SlogP: 1.1946	Reactive groups: 0

Topological Properties
Globularity: 0.0811202	Sterimol/B1: 2.24466	Sterimol/B2: 3.10215	Sterimol/B3: 3.8934
Sterimol/B4: 8.68304	Sterimol/L: 13.6563

Surface and Volume Properties
Accessible surface: 503.39	Positive charged surface: 246.072	Negative charged surface: 257.318	Volume: 266
Hydrophobic surface: 380.818	Hydrophilic surface: 122.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00002684
ACROSORGANICS-ZINC00002063