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MMsINC code: MMs00434156

Type: Neutral
Formula: C₁₅H₁₄N₂O₇

SMILES:

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

InChI:

InChI=1/C15H14N2O7/c1-23-13(20)7-17-14(21)11(16-15(17)22)6-9-2-4-10(5-3-9)24-8-12(18)19/h2-6H,7-8H2,1H3,(H,16,22)(H,18,19)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5232 kcal/mol

Physical Properties
Molecular Weight: 334.284 g/mol	logS: -2.82815	SlogP: 0.2157	Reactive groups: 1

Topological Properties
Globularity: 0.0374437	Sterimol/B1: 2.28127	Sterimol/B2: 2.35616	Sterimol/B3: 3.98361
Sterimol/B4: 8.84488	Sterimol/L: 15.3032

Surface and Volume Properties
Accessible surface: 572.671	Positive charged surface: 367.839	Negative charged surface: 204.832	Volume: 283.75
Hydrophobic surface: 321.497	Hydrophilic surface: 251.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00434157
ASINEX-ZINC05006597