MMsINC Database Search


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MMsINC code: MMs00290888

Type: Ionized
Formula: C₁₄H₈NO₄-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0059 kcal/mol

Physical Properties
Molecular Weight: 254.221 g/mol	logS: -4.0689	SlogP: 0.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0457143	Sterimol/B1: 2.43386	Sterimol/B2: 2.51004	Sterimol/B3: 3.72467
Sterimol/B4: 7.29934	Sterimol/L: 12.6694

Surface and Volume Properties
Accessible surface: 428.152	Positive charged surface: 195.402	Negative charged surface: 221.679	Volume: 218.625
Hydrophobic surface: 276.685	Hydrophilic surface: 151.467

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:

MMs00290887
ASINEX-ZINC03871501