MMsINC Database Search


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

MMsINC code: MMs00005214

Type: Ionized
Formula: C₉H₆NO₃-

SMILES:

Oc1cc2cc([nH]c2cc1)C(=O)[O-]

InChI:

InChI=1/C9H7NO3/c11-6-1-2-7-5(3-6)4-8(10-7)9(12)13/h1-4,10-11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.7641 kcal/mol

Physical Properties
Molecular Weight: 176.151 g/mol	logS: -1.6956	SlogP: 0.237	Reactive groups: 0

Topological Properties
Globularity: 1.19635e-08	Sterimol/B1: 2.09727	Sterimol/B2: 2.09747	Sterimol/B3: 3.10896
Sterimol/B4: 4.84893	Sterimol/L: 11.4996

Surface and Volume Properties
Accessible surface: 340.922	Positive charged surface: 158.174	Negative charged surface: 177.529	Volume: 153.5
Hydrophobic surface: 175.657	Hydrophilic surface: 165.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00005213
ACROSORGANICS-ZINC00155676