MMsINC Database Search


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

MMsINC code: MMs01972329

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O=C1N(CC(O)COCc2ccccc2)C(=O)NC1(C)C

InChI:

InChI=1/C15H20N2O4/c1-15(2)13(19)17(14(20)16-15)8-12(18)10-21-9-11-6-4-3-5-7-11/h3-7,12,18H,8-10H2,1-2H3,(H,16,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0091 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.39691	SlogP: 1.1609	Reactive groups: 0

Topological Properties
Globularity: 0.0719321	Sterimol/B1: 2.89282	Sterimol/B2: 3.8079	Sterimol/B3: 4.34133
Sterimol/B4: 4.3793	Sterimol/L: 17.0392

Surface and Volume Properties
Accessible surface: 559.505	Positive charged surface: 359.374	Negative charged surface: 200.132	Volume: 282.625
Hydrophobic surface: 387.243	Hydrophilic surface: 172.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.