MMsINC Database Search


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MMsINC code: MMs01414885

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O(C(=O)C1CC1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H16N2O4/c1-9(17)15-11-4-6-12(7-5-11)16-13(18)8-20-14(19)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5184 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.51345	SlogP: 1.5367	Reactive groups: 0

Topological Properties
Globularity: 0.0321509	Sterimol/B1: 2.63294	Sterimol/B2: 2.82244	Sterimol/B3: 3.88693
Sterimol/B4: 4.97977	Sterimol/L: 18.8573

Surface and Volume Properties
Accessible surface: 541.015	Positive charged surface: 339.061	Negative charged surface: 201.953	Volume: 261.125
Hydrophobic surface: 362.654	Hydrophilic surface: 178.361

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.