MMsINC Database Search


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MMsINC code: MMs02768907

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)Nc1ccccc1)C(O)=O

InChI:

InChI=1/C16H16N2O4/c19-13-8-6-11(7-9-13)10-14(15(20)21)18-16(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H,20,21)(H2,17,18,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6092 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.89145	SlogP: 2.20957	Reactive groups: 0

Topological Properties
Globularity: 0.130107	Sterimol/B1: 3.26901	Sterimol/B2: 4.36289	Sterimol/B3: 4.62163
Sterimol/B4: 7.50093	Sterimol/L: 13.8229

Surface and Volume Properties
Accessible surface: 544.542	Positive charged surface: 315.157	Negative charged surface: 229.385	Volume: 280.75
Hydrophobic surface: 361.166	Hydrophilic surface: 183.376

Pharmacophoric Properties
Hydrogen bond donors: 5	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

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Ions/Tautomers related molecules

MMs02768908
PUBCHEM-ZINC01095636