MMsINC Database Search


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MMsINC code: MMs00447365

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(C)c1ccc(NC(=O)NC(C(C)C)C(OC)=O)cc1

InChI:

InChI=1/C14H20N2O4/c1-9(2)12(13(17)20-4)16-14(18)15-10-5-7-11(19-3)8-6-10/h5-9,12H,1-4H3,(H2,15,16,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2482 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.61749	SlogP: 2.0143	Reactive groups: 0

Topological Properties
Globularity: 0.0537147	Sterimol/B1: 2.49569	Sterimol/B2: 3.30532	Sterimol/B3: 4.12815
Sterimol/B4: 5.77177	Sterimol/L: 17.9571

Surface and Volume Properties
Accessible surface: 529.972	Positive charged surface: 393.415	Negative charged surface: 136.557	Volume: 271
Hydrophobic surface: 405.319	Hydrophilic surface: 124.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.