MMsINC Database Search


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

MMsINC code: MMs01270640

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(c1cc(ccc1)C1NC(=O)NC(=O)C1)c1ccccc1

InChI:

InChI=1/C16H14N2O3/c19-15-10-14(17-16(20)18-15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h1-9,14H,10H2,(H2,17,18,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7639 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.57301	SlogP: 2.845	Reactive groups: 0

Topological Properties
Globularity: 0.121567	Sterimol/B1: 2.75321	Sterimol/B2: 4.04341	Sterimol/B3: 4.05047
Sterimol/B4: 4.87279	Sterimol/L: 14.4094

Surface and Volume Properties
Accessible surface: 498.29	Positive charged surface: 279.079	Negative charged surface: 219.211	Volume: 261.25
Hydrophobic surface: 356.446	Hydrophilic surface: 141.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.