MMsINC Database Search


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

MMsINC code: MMs01391513

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1N(CC(O)=O)C(=O)NC1(CCc1ccccc1)C

InChI:

InChI=1/C14H16N2O4/c1-14(8-7-10-5-3-2-4-6-10)12(19)16(9-11(17)18)13(20)15-14/h2-6H,7-9H2,1H3,(H,15,20)(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9736 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.38868	SlogP: 1.01427	Reactive groups: 0

Topological Properties
Globularity: 0.103095	Sterimol/B1: 2.02618	Sterimol/B2: 3.55763	Sterimol/B3: 4.26578
Sterimol/B4: 7.52327	Sterimol/L: 14.3777

Surface and Volume Properties
Accessible surface: 500.549	Positive charged surface: 288.849	Negative charged surface: 211.699	Volume: 253
Hydrophobic surface: 294.543	Hydrophilic surface: 206.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01391514
ENAMINE-ZINC03354138