MMsINC Database Search


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

MMsINC code: MMs02662882

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ncccc1)C

InChI:

InChI=1/C14H12N2O3/c1-19-14(18)10-6-2-3-7-11(10)16-13(17)12-8-4-5-9-15-12/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7147 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.63138	SlogP: 2.1205	Reactive groups: 0

Topological Properties
Globularity: 0.029591	Sterimol/B1: 1.969	Sterimol/B2: 2.36807	Sterimol/B3: 3.21219
Sterimol/B4: 8.93984	Sterimol/L: 13.4081

Surface and Volume Properties
Accessible surface: 480.169	Positive charged surface: 319.606	Negative charged surface: 160.562	Volume: 239.25
Hydrophobic surface: 402.386	Hydrophilic surface: 77.783

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.