MMsINC Database Search


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

MMsINC code: MMs00068815

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

Oc1ccc(cc1)C1NC(=O)NC(C)=C1C(OCc1ccccc1)=O

InChI:

InChI=1/C19H18N2O4/c1-12-16(18(23)25-11-13-5-3-2-4-6-13)17(21-19(24)20-12)14-7-9-15(22)10-8-14/h2-10,17,22H,11H2,1H3,(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)=46.3367 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.92351	SlogP: 3.1254	Reactive groups: 0

Topological Properties
Globularity: 0.140412	Sterimol/B1: 2.21784	Sterimol/B2: 2.47602	Sterimol/B3: 4.98028
Sterimol/B4: 8.96074	Sterimol/L: 14.5679

Surface and Volume Properties
Accessible surface: 551.002	Positive charged surface: 333.057	Negative charged surface: 217.944	Volume: 315.625
Hydrophobic surface: 378.082	Hydrophilic surface: 172.92

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.