MMsINC Database Search


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MMsINC code: MMs01533009

Type: Ionized
Formula: C₁₂H₈NO₄-

SMILES:

O=C1N(CC=C)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8404 kcal/mol

Physical Properties
Molecular Weight: 230.199 g/mol	logS: -2.66081	SlogP: -0.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0533905	Sterimol/B1: 2.45074	Sterimol/B2: 3.36176	Sterimol/B3: 3.8108
Sterimol/B4: 5.09336	Sterimol/L: 13.709

Surface and Volume Properties
Accessible surface: 418.57	Positive charged surface: 195.442	Negative charged surface: 223.129	Volume: 203.375
Hydrophobic surface: 197.351	Hydrophilic surface: 221.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01533008
ENAMINE-ZINC04200291