MMsINC Database Search


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MMsINC code: MMs02365902

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

o1nc(cc1C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C11H9NO3/c13-11(14)10-7-9(12-15-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7586 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.36985	SlogP: 0.62887	Reactive groups: 0

Topological Properties
Globularity: 0.191106	Sterimol/B1: 2.66832	Sterimol/B2: 3.2268	Sterimol/B3: 4.45427
Sterimol/B4: 4.77094	Sterimol/L: 12.1547

Surface and Volume Properties
Accessible surface: 397.508	Positive charged surface: 179.101	Negative charged surface: 218.408	Volume: 185.125
Hydrophobic surface: 277.466	Hydrophilic surface: 120.042

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:

MMs02365901
NCID-ZINC01758335