MMsINC Database Search


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

MMsINC code: MMs00846185

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O=C1N(C(=O)C(C)C1Cc1ccc(cc1)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C20H19NO4/c1-12-3-5-14(6-4-12)11-17-13(2)18(22)21(19(17)23)16-9-7-15(8-10-16)20(24)25/h3-10,13,17H,11H2,1-2H3,(H,24,25)/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9614 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.12999	SlogP: 3.06139	Reactive groups: 0

Topological Properties
Globularity: 0.0822272	Sterimol/B1: 2.3579	Sterimol/B2: 3.39361	Sterimol/B3: 3.92447
Sterimol/B4: 9.44136	Sterimol/L: 16.2192

Surface and Volume Properties
Accessible surface: 592.582	Positive charged surface: 340.401	Negative charged surface: 252.181	Volume: 321.5
Hydrophobic surface: 429.915	Hydrophilic surface: 162.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00846186
CHEMDIV-ZINC00249128