MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03166774

Type: Ionized
Formula: C₇H₄O₅-2

SMILES:

o1ccc(C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C7H6O5/c8-6(9)3-5-4(7(10)11)1-2-12-5/h1-2H,3H2,(H,8,9)(H,10,11)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8928 kcal/mol

Physical Properties
Molecular Weight: 168.104 g/mol	logS: -1.65762	SlogP: -2.06453	Reactive groups: 0

Topological Properties
Globularity: 0.0663275	Sterimol/B1: 2.92409	Sterimol/B2: 2.97894	Sterimol/B3: 3.59506
Sterimol/B4: 5.32623	Sterimol/L: 9.76772

Surface and Volume Properties
Accessible surface: 320.041	Positive charged surface: 111.952	Negative charged surface: 208.09	Volume: 133.625
Hydrophobic surface: 135.248	Hydrophilic surface: 184.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs03166773
PUBCHEM-ZINC04759560