MMsINC Database Search


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MMsINC code: MMs01231454

Type: Tautomer
Formula: C₉H₇O₃-

SMILES:

O1C(C1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.062 kcal/mol

Physical Properties
Molecular Weight: 163.152 g/mol	logS: -1.90621	SlogP: -0.0281	Reactive groups: 1

Topological Properties
Globularity: 0.15661	Sterimol/B1: 3.49751	Sterimol/B2: 3.57486	Sterimol/B3: 3.84799
Sterimol/B4: 4.11538	Sterimol/L: 10.2223

Surface and Volume Properties
Accessible surface: 337.975	Positive charged surface: 163.96	Negative charged surface: 174.015	Volume: 150.25
Hydrophobic surface: 238.172	Hydrophilic surface: 99.803

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

search links for this molecule:

Parent related molecule:

MMs01231453
ENAMINE-ZINC00488416