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MMsINC code: MMs00437450

Type: Neutral
Formula: C₁₅H₁₄N₂O₅

SMILES:

O(CC=C)c1ccc(cc1)\C=C/1\NC(=O)N(CC(O)=O)C\1=O

InChI:

InChI=1/C15H14N2O5/c1-2-7-22-11-5-3-10(4-6-11)8-12-14(20)17(9-13(18)19)15(21)16-12/h2-6,8H,1,7,9H2,(H,16,21)(H,18,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6884 kcal/mol

Physical Properties
Molecular Weight: 302.286 g/mol	logS: -2.91621	SlogP: 1.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0393559	Sterimol/B1: 2.53145	Sterimol/B2: 3.71131	Sterimol/B3: 3.96217
Sterimol/B4: 7.01176	Sterimol/L: 16.2536

Surface and Volume Properties
Accessible surface: 537.898	Positive charged surface: 317.251	Negative charged surface: 220.648	Volume: 271.625
Hydrophobic surface: 276.16	Hydrophilic surface: 261.738

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00437451
ASINEX-ZINC05018781