MMsINC Database Search


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MMsINC code: MMs02221819

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2508 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.74254	SlogP: -0.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0340668	Sterimol/B1: 2.64818	Sterimol/B2: 2.81768	Sterimol/B3: 3.15294
Sterimol/B4: 6.04088	Sterimol/L: 10.1312

Surface and Volume Properties
Accessible surface: 355.555	Positive charged surface: 196.494	Negative charged surface: 159.06	Volume: 163.75
Hydrophobic surface: 225.937	Hydrophilic surface: 129.618

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:

MMs02221818
NCID-ZINC01558926