MMsINC Database Search


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MMsINC code: MMs03817620

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

OC(=O)C(NCCO)CC(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0513 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.01827	SlogP: 0.61267	Reactive groups: 0

Topological Properties
Globularity: 0.0336344	Sterimol/B1: 2.28159	Sterimol/B2: 3.6422	Sterimol/B3: 4.56358
Sterimol/B4: 5.38648	Sterimol/L: 15.7366

Surface and Volume Properties
Accessible surface: 542.015	Positive charged surface: 381.236	Negative charged surface: 160.779	Volume: 273.25
Hydrophobic surface: 342.51	Hydrophilic surface: 199.505

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.