MMsINC Database Search


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

MMsINC code: MMs01352313

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(c1ccc(cc1)C(=O)NCC(O)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0713 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -3.30956	SlogP: 2.2933	Reactive groups: 0

Topological Properties
Globularity: 0.0604713	Sterimol/B1: 2.33699	Sterimol/B2: 2.7506	Sterimol/B3: 4.4306
Sterimol/B4: 5.43436	Sterimol/L: 17.081

Surface and Volume Properties
Accessible surface: 506.317	Positive charged surface: 283.892	Negative charged surface: 222.425	Volume: 252.125
Hydrophobic surface: 355.695	Hydrophilic surface: 150.622

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

MMs01352314
ENAMINE-ZINC03289311