MMsINC Database Search


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MMsINC code: MMs03911727

Type: Tautomer
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)CC(=O)NC(C)C

InChI:

InChI=1/C13H16N2O4/c1-8(2)14-11(16)7-12(17)15-10-6-4-3-5-9(10)13(18)19/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6665 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.26528	SlogP: 1.238	Reactive groups: 0

Topological Properties
Globularity: 0.0402223	Sterimol/B1: 2.54483	Sterimol/B2: 4.39729	Sterimol/B3: 4.70781
Sterimol/B4: 4.94856	Sterimol/L: 15.5884

Surface and Volume Properties
Accessible surface: 506.199	Positive charged surface: 327.156	Negative charged surface: 179.043	Volume: 248.25
Hydrophobic surface: 310.035	Hydrophilic surface: 196.164

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Parent related molecule:

MMs03911723
SIAL-ZINC00045280