MMsINC Database Search


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MMsINC code: MMs02262073

Type: Ionized
Formula: C₉H₈NO₄-

SMILES:

O(CC(=O)[O-])c1cc(ccc1)C(=O)N

InChI:

InChI=1/C9H9NO4/c10-9(13)6-2-1-3-7(4-6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.785 kcal/mol

Physical Properties
Molecular Weight: 194.166 g/mol	logS: -1.94367	SlogP: -1.0858	Reactive groups: 0

Topological Properties
Globularity: 0.0273546	Sterimol/B1: 2.48095	Sterimol/B2: 2.56734	Sterimol/B3: 2.94773
Sterimol/B4: 5.90707	Sterimol/L: 13.2375

Surface and Volume Properties
Accessible surface: 381.163	Positive charged surface: 200.969	Negative charged surface: 180.194	Volume: 170.875
Hydrophobic surface: 170.076	Hydrophilic surface: 211.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02262072
NCID-ZINC01611424