MMsINC Database Search


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

MMsINC code: MMs00761335

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

OC(=O)c1ccccc1NCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H13NO4/c17-14(18)11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15(19)20/h1-8,16H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3728 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -2.88804	SlogP: 2.9615	Reactive groups: 0

Topological Properties
Globularity: 0.0654828	Sterimol/B1: 3.41347	Sterimol/B2: 3.58293	Sterimol/B3: 3.81948
Sterimol/B4: 6.06203	Sterimol/L: 15.9663

Surface and Volume Properties
Accessible surface: 500.687	Positive charged surface: 284.498	Negative charged surface: 216.189	Volume: 250.375
Hydrophobic surface: 309.957	Hydrophilic surface: 190.73

Pharmacophoric Properties
Hydrogen bond donors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00761336
CHEMBRIDGE-ZINC04078869