MMsINC Database Search


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

MMsINC code: MMs00774582

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7947 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.93108	SlogP: 2.44352	Reactive groups: 0

Topological Properties
Globularity: 0.00978757	Sterimol/B1: 2.59587	Sterimol/B2: 2.82919	Sterimol/B3: 3.14351
Sterimol/B4: 5.6928	Sterimol/L: 16.4855

Surface and Volume Properties
Accessible surface: 502.896	Positive charged surface: 263.581	Negative charged surface: 239.314	Volume: 252.125
Hydrophobic surface: 401.207	Hydrophilic surface: 101.689

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

MMs00774583
CHEMBRIDGE-ZINC04652979