MMsINC Database Search


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MMsINC code: MMs02263668

Type: Ionized
Formula: C₁₂H₇O₄-

SMILES:

o1cccc1C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H8O4/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3442 kcal/mol

Physical Properties
Molecular Weight: 215.184 g/mol	logS: -3.43911	SlogP: 0.8741	Reactive groups: 0

Topological Properties
Globularity: 0.150437	Sterimol/B1: 2.87475	Sterimol/B2: 3.25123	Sterimol/B3: 4.37134
Sterimol/B4: 6.05956	Sterimol/L: 12.1157

Surface and Volume Properties
Accessible surface: 397.855	Positive charged surface: 165.4	Negative charged surface: 232.455	Volume: 192.75
Hydrophobic surface: 290.941	Hydrophilic surface: 106.914

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02263667
NCID-ZINC01613560