MMsINC Database Search


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

MMsINC code: MMs02554131

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1cc(O)ccc1/C(=N\NC(=O)c1cc(ccc1)C)/C

InChI:

InChI=1/C16H16N2O3/c1-10-4-3-5-12(8-10)16(21)18-17-11(2)14-7-6-13(19)9-15(14)20/h3-9,19-20H,1-2H3,(H,18,21)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8383 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.59433	SlogP: 2.56022	Reactive groups: 0

Topological Properties
Globularity: 0.0646341	Sterimol/B1: 3.72329	Sterimol/B2: 3.80441	Sterimol/B3: 4.97914
Sterimol/B4: 5.61644	Sterimol/L: 14.0895

Surface and Volume Properties
Accessible surface: 536.42	Positive charged surface: 313.436	Negative charged surface: 222.984	Volume: 272.125
Hydrophobic surface: 389.041	Hydrophilic surface: 147.379

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: no related molecules available.