MMsINC Database Search


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

MMsINC code: MMs01972510

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(O)=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H17NO4/c1-11-4-3-5-15(12(11)2)18-17(21)13-6-8-14(9-7-13)22-10-16(19)20/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9817 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.03548	SlogP: 3.01914	Reactive groups: 0

Topological Properties
Globularity: 0.0133844	Sterimol/B1: 2.44725	Sterimol/B2: 2.46524	Sterimol/B3: 2.83893
Sterimol/B4: 6.17314	Sterimol/L: 18.3085

Surface and Volume Properties
Accessible surface: 547.047	Positive charged surface: 314.15	Negative charged surface: 232.898	Volume: 285.25
Hydrophobic surface: 405.636	Hydrophilic surface: 141.411

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

MMs01972511
IFLAB-ZINC00065151