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MMsINC code: MMs03275426

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O=C1N(CC1NC(=O)Cc1ccccc1)C(C(C)C)C(O)=O

InChI:

InChI=1/C16H20N2O4/c1-10(2)14(16(21)22)18-9-12(15(18)20)17-13(19)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,17,19)(H,21,22)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2752 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.53449	SlogP: 0.66527	Reactive groups: 0

Topological Properties
Globularity: 0.0643565	Sterimol/B1: 2.34286	Sterimol/B2: 3.47308	Sterimol/B3: 4.25551
Sterimol/B4: 5.0104	Sterimol/L: 17.1905

Surface and Volume Properties
Accessible surface: 555.138	Positive charged surface: 320.514	Negative charged surface: 202.216	Volume: 292
Hydrophobic surface: 351.942	Hydrophilic surface: 203.196

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03275427
PUBCHEM-ZINC05457689