MMsINC Database Search


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MMsINC code: MMs00022049

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

O(C)c1cc(C(=O)[O-])c(N)cc1

InChI:

InChI=1/C8H9NO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8692 kcal/mol

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -1.38599	SlogP: -0.3591	Reactive groups: 0

Topological Properties
Globularity: 0.0130641	Sterimol/B1: 2.38822	Sterimol/B2: 2.38823	Sterimol/B3: 4.3112
Sterimol/B4: 4.48473	Sterimol/L: 11.3186

Surface and Volume Properties
Accessible surface: 337.823	Positive charged surface: 207.637	Negative charged surface: 130.187	Volume: 150.5
Hydrophobic surface: 197.877	Hydrophilic surface: 139.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00022048
ALFAAESAR-ZINC01715572