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MMsINC code: MMs03210273

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NO

InChI:

InChI=1/C14H20N2O4/c1-10(2)8-12(13(17)16-19)15-14(18)20-9-11-6-4-3-5-7-11/h3-7,10,12,19H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0255 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -3.2492	SlogP: 2.0993	Reactive groups: 0

Topological Properties
Globularity: 0.0679658	Sterimol/B1: 2.52203	Sterimol/B2: 2.54128	Sterimol/B3: 4.5116
Sterimol/B4: 8.37029	Sterimol/L: 15.1195

Surface and Volume Properties
Accessible surface: 554.172	Positive charged surface: 341.006	Negative charged surface: 213.166	Volume: 272.75
Hydrophobic surface: 345.861	Hydrophilic surface: 208.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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.