MMsINC Database Search


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

MMsINC code: MMs00135935

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1cc(ccc1O)C1NC(=O)NC(=C1C(=O)C)c1ccccc1

InChI:

InChI=1/C18H16N2O4/c1-10(21)15-16(11-5-3-2-4-6-11)19-18(24)20-17(15)12-7-8-13(22)14(23)9-12/h2-9,17,22-23H,1H3,(H2,19,20,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5296 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.48474	SlogP: 2.5475	Reactive groups: 1

Topological Properties
Globularity: 0.180876	Sterimol/B1: 2.31802	Sterimol/B2: 3.58139	Sterimol/B3: 4.87766
Sterimol/B4: 7.79905	Sterimol/L: 14.6713

Surface and Volume Properties
Accessible surface: 537.506	Positive charged surface: 306.026	Negative charged surface: 231.48	Volume: 297
Hydrophobic surface: 327.785	Hydrophilic surface: 209.721

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: no related molecules available.