MMsINC Database Search


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

ACROSORGANICS-ZINC02034365

MMsINC code: MMs00012513

Type: Ionized
Formula: C₈H₅O₃-

SMILES:

O=C([O-])c1cc(ccc1)C=O

InChI:

InChI=1/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1329 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.125 g/mol	logS: -1.62084	SlogP: -0.1374	Reactive groups: 1

Topological Properties
Globularity: 1.81411e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09725	Sterimol/B3: 2.57139
Sterimol/B4: 5.8969	Sterimol/L: 10.7141

Surface and Volume Properties
Accessible surface: 311.051	Positive charged surface: 139.755	Negative charged surface: 171.296	Volume: 134.125
Hydrophobic surface: 160.9	Hydrophilic surface: 150.151

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:

MMs00012512
ACROSORGANICS-ZINC02034365