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MMsINC code: MMs03396255

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

OC(=O)C1N(CCC1)C(=O)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C16H20N2O4/c1-11(19)17-13(12-6-3-2-4-7-12)10-15(20)18-9-5-8-14(18)16(21)22/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,17,19)(H,21,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6655 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.03509	SlogP: 1.425	Reactive groups: 0

Topological Properties
Globularity: 0.1482	Sterimol/B1: 2.29097	Sterimol/B2: 2.95012	Sterimol/B3: 4.98537
Sterimol/B4: 7.96769	Sterimol/L: 14.2296

Surface and Volume Properties
Accessible surface: 555.381	Positive charged surface: 363.136	Negative charged surface: 192.245	Volume: 293.375
Hydrophobic surface: 417.095	Hydrophilic surface: 138.286

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

MMs03396256
PUBCHEM-ZINC05817125