MMsINC Database Search


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

MDPI-ZINC03848058

MMsINC code: MMs02181546

Type: Ionized
Formula: C₉H₅O₃-

SMILES:

O=C1c2c(C1)cccc2C(=O)[O-]

InChI:

InChI=1/C9H6O3/c10-7-4-5-2-1-3-6(8(5)7)9(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3884 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.136 g/mol	logS: -2.10351	SlogP: -0.21113	Reactive groups: 0

Topological Properties
Globularity: 0.039495	Sterimol/B1: 2.41578	Sterimol/B2: 2.42984	Sterimol/B3: 2.50798
Sterimol/B4: 6.54309	Sterimol/L: 9.50001

Surface and Volume Properties
Accessible surface: 321.672	Positive charged surface: 114.753	Negative charged surface: 162.441	Volume: 143.25
Hydrophobic surface: 190.714	Hydrophilic surface: 130.958

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:

MMs02181545
MDPI-ZINC03848058