MMsINC Database Search


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

MMsINC code: MMs01984973

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

OC(=O)CCC(=O)Nc1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-15(10-11-16(20)21)18-14-9-5-4-8-13(14)17(22)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4833 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.41946	SlogP: 2.7209	Reactive groups: 0

Topological Properties
Globularity: 0.129474	Sterimol/B1: 2.61994	Sterimol/B2: 2.97344	Sterimol/B3: 5.11986
Sterimol/B4: 9.77751	Sterimol/L: 13.9544

Surface and Volume Properties
Accessible surface: 531.056	Positive charged surface: 292.561	Negative charged surface: 238.495	Volume: 279.125
Hydrophobic surface: 373.024	Hydrophilic surface: 158.032

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01984974
IFLAB-ZINC01510461