MMsINC Database Search


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

MMsINC code: MMs02004938

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(=C1C(OCC)=O)c1ccccc1

InChI:

InChI=1/C19H18N2O4/c1-2-25-18(23)15-16(12-6-4-3-5-7-12)20-19(24)21-17(15)13-8-10-14(22)11-9-13/h3-11,17,22H,2H2,1H3,(H2,20,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4425 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.24336	SlogP: 2.816	Reactive groups: 0

Topological Properties
Globularity: 0.188863	Sterimol/B1: 2.50659	Sterimol/B2: 3.36699	Sterimol/B3: 4.59457
Sterimol/B4: 9.64406	Sterimol/L: 14.4362

Surface and Volume Properties
Accessible surface: 559.157	Positive charged surface: 351.799	Negative charged surface: 207.358	Volume: 314.625
Hydrophobic surface: 382.037	Hydrophilic surface: 177.12

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.