MMsINC Database Search


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MMsINC code: MMs00002549

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)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)=27.8867 kcal/mol

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

Topological Properties
Globularity: 0.00893816	Sterimol/B1: 2.37533	Sterimol/B2: 2.38099	Sterimol/B3: 3.69943
Sterimol/B4: 3.76858	Sterimol/L: 12.8188

Surface and Volume Properties
Accessible surface: 365.332	Positive charged surface: 179.047	Negative charged surface: 186.284	Volume: 164.25
Hydrophobic surface: 220.567	Hydrophilic surface: 144.765

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:

MMs00002548
ACROSORGANICS-ZINC00000226