MMsINC Database Search


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MMsINC code: MMs00002911

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)C

InChI:

InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5456 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.82418	SlogP: 0.0085	Reactive groups: 0

Topological Properties
Globularity: 0.0124663	Sterimol/B1: 2.37725	Sterimol/B2: 2.37926	Sterimol/B3: 4.06069
Sterimol/B4: 5.21968	Sterimol/L: 11.4079

Surface and Volume Properties
Accessible surface: 351.745	Positive charged surface: 176.417	Negative charged surface: 175.327	Volume: 161.25
Hydrophobic surface: 230.378	Hydrophilic surface: 121.367

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:

MMs00002910
ACROSORGANICS-ZINC00037858