MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02874009

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

o1cccc1/C(=C(\NC(=O)c1ccccc1)/C(O)=O)/C

InChI:

InChI=1/C15H13NO4/c1-10(12-8-5-9-20-12)13(15(18)19)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)(H,18,19)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4844 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.63464	SlogP: 2.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0638912	Sterimol/B1: 2.11781	Sterimol/B2: 3.32998	Sterimol/B3: 3.38277
Sterimol/B4: 6.24622	Sterimol/L: 15.5678

Surface and Volume Properties
Accessible surface: 488.398	Positive charged surface: 259.501	Negative charged surface: 228.897	Volume: 251.75
Hydrophobic surface: 380.133	Hydrophilic surface: 108.265

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02874010
PUBCHEM-ZINC02126914