MMsINC Database Search


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MMsINC code: MMs00290887

Type: Neutral
Formula: C₁₄H₉NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9393 kcal/mol

Physical Properties
Molecular Weight: 255.229 g/mol	logS: -3.80845	SlogP: 1.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0506789	Sterimol/B1: 2.43994	Sterimol/B2: 2.86166	Sterimol/B3: 3.28637
Sterimol/B4: 7.23963	Sterimol/L: 12.6942

Surface and Volume Properties
Accessible surface: 429.339	Positive charged surface: 220.981	Negative charged surface: 197.287	Volume: 219.5
Hydrophobic surface: 268.43	Hydrophilic surface: 160.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00290888
ASINEX-ZINC03871501