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MMsINC code: MMs03900164

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C16H20N2O4/c1-9(2)14(16(20)21)17-15(19)13-8-10-7-11(22-4)5-6-12(10)18(13)3/h5-9,14H,1-4H3,(H,17,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4345 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.64481	SlogP: 2.3851	Reactive groups: 0

Topological Properties
Globularity: 0.0502902	Sterimol/B1: 3.11586	Sterimol/B2: 4.39182	Sterimol/B3: 4.52761
Sterimol/B4: 4.52884	Sterimol/L: 16.6537

Surface and Volume Properties
Accessible surface: 545.772	Positive charged surface: 368.79	Negative charged surface: 171.833	Volume: 290.5
Hydrophobic surface: 385.898	Hydrophilic surface: 159.874

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03900165
PUBCHEM-ZINC06910098