MMsINC Database Search


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MMsINC code: MMs00473470

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(C)c1ccccc1CNC(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C14H20N2O4/c1-9(2)12(13(17)18)16-14(19)15-8-10-6-4-5-7-11(10)20-3/h4-7,9,12H,8H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8991 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.1492	SlogP: 1.87	Reactive groups: 1

Topological Properties
Globularity: 0.0956414	Sterimol/B1: 2.38353	Sterimol/B2: 3.89611	Sterimol/B3: 5.29181
Sterimol/B4: 5.55618	Sterimol/L: 14.9646

Surface and Volume Properties
Accessible surface: 532.515	Positive charged surface: 366.226	Negative charged surface: 166.289	Volume: 269.125
Hydrophobic surface: 359.742	Hydrophilic surface: 172.773

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00473471
AURORAFEINCHEMIE-ZINC05278012