MMsINC Database Search


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

MMsINC code: MMs02675298

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C(NC(=O)Cc1ccccc1)CC(=O)N

InChI:

InChI=1/C12H14N2O4/c13-10(15)7-9(12(17)18)14-11(16)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3424 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -1.7488	SlogP: -0.32613	Reactive groups: 0

Topological Properties
Globularity: 0.0653524	Sterimol/B1: 2.23344	Sterimol/B2: 4.20036	Sterimol/B3: 4.26252
Sterimol/B4: 5.29676	Sterimol/L: 14.1927

Surface and Volume Properties
Accessible surface: 476.504	Positive charged surface: 292.725	Negative charged surface: 183.778	Volume: 231.25
Hydrophobic surface: 261.596	Hydrophilic surface: 214.908

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02675299
PUBCHEM-ZINC00399856