MMsINC Database Search


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MMsINC code: MMs02316273

Type: Ionized
Formula: C₉H₈NO₃-

SMILES:

O=C(NCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C9H9NO3/c11-8(9(12)13)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(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)=52.6271 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.7873	SlogP: -0.6809	Reactive groups: 0

Topological Properties
Globularity: 0.119758	Sterimol/B1: 3.44546	Sterimol/B2: 3.63947	Sterimol/B3: 3.64404
Sterimol/B4: 3.67725	Sterimol/L: 12.8455

Surface and Volume Properties
Accessible surface: 376.791	Positive charged surface: 183.388	Negative charged surface: 193.403	Volume: 164.125
Hydrophobic surface: 221.48	Hydrophilic surface: 155.311

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:

MMs02316272
NCID-ZINC01682608