MMsINC Database Search


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MMsINC code: MMs02274176

Type: Ionized
Formula: C₁₀H₇O₄-

SMILES:

O1C(C(C(=O)[O-])C1=O)c1ccccc1

InChI:

InChI=1/C10H8O4/c11-9(12)7-8(14-10(7)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,11,12)/p-1/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.81504 kcal/mol

Physical Properties
Molecular Weight: 191.162 g/mol	logS: -1.92822	SlogP: -0.2539	Reactive groups: 0

Topological Properties
Globularity: 0.0684444	Sterimol/B1: 2.70274	Sterimol/B2: 3.28783	Sterimol/B3: 3.60542
Sterimol/B4: 4.0082	Sterimol/L: 11.2841

Surface and Volume Properties
Accessible surface: 368.973	Positive charged surface: 132.584	Negative charged surface: 208.072	Volume: 169.25
Hydrophobic surface: 212.768	Hydrophilic surface: 156.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02274175
NCID-ZINC01628343