MMsINC Database Search


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MMsINC code: MMs02313638

Type: Ionized
Formula: C₁₀H₇O₆-

SMILES:

Oc1ccc(cc1C(OC)=O)C(=O)C(=O)[O-]

InChI:

InChI=1/C10H8O6/c1-16-10(15)6-4-5(2-3-7(6)11)8(12)9(13)14/h2-4,11H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5405 kcal/mol

Physical Properties
Molecular Weight: 223.16 g/mol	logS: -1.96586	SlogP: -0.8886	Reactive groups: 0

Topological Properties
Globularity: 0.0223884	Sterimol/B1: 2.37063	Sterimol/B2: 2.96856	Sterimol/B3: 3.58233
Sterimol/B4: 6.36391	Sterimol/L: 11.3538

Surface and Volume Properties
Accessible surface: 396.608	Positive charged surface: 211.289	Negative charged surface: 185.319	Volume: 183.375
Hydrophobic surface: 201.473	Hydrophilic surface: 195.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02313637
NCID-ZINC01679037