MMsINC Database Search


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

MMsINC code: MMs02246073

Type: Ionized
Formula: C₁₃H₈NO₃-

SMILES:

o1c2cc([nH]c2cc1-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C13H9NO3/c15-13(16)10-7-12-9(14-10)6-11(17-12)8-4-2-1-3-5-8/h1-7,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8356 kcal/mol

Physical Properties
Molecular Weight: 226.211 g/mol	logS: -4.02018	SlogP: 1.7914	Reactive groups: 0

Topological Properties
Globularity: 4.91465e-09	Sterimol/B1: 2.09728	Sterimol/B2: 2.09745	Sterimol/B3: 3.60654
Sterimol/B4: 4.05696	Sterimol/L: 14.8283

Surface and Volume Properties
Accessible surface: 424.041	Positive charged surface: 199.126	Negative charged surface: 224.915	Volume: 204.5
Hydrophobic surface: 299.641	Hydrophilic surface: 124.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02246072
NCID-ZINC01591369