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MMsINC code: MMs00482283

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(O)=O)C

InChI:

InChI=1/C16H20N2O5/c1-11(15(20)21)17-14(19)13-8-5-9-18(13)16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,19)(H,20,21)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8869 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.54984	SlogP: 1.6433	Reactive groups: 0

Topological Properties
Globularity: 0.0565286	Sterimol/B1: 2.30564	Sterimol/B2: 3.17379	Sterimol/B3: 4.12528
Sterimol/B4: 8.15837	Sterimol/L: 18.2296

Surface and Volume Properties
Accessible surface: 596.953	Positive charged surface: 387.283	Negative charged surface: 209.67	Volume: 300.5
Hydrophobic surface: 425.197	Hydrophilic surface: 171.756

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

MMs00482284
BACHEM-ZINC01576136