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MMsINC code: MMs00346442

Type: Ionized
Formula: C₁₆H₁₈NO₅-

SMILES:

O1c2c(C3CC1(N(CCOC)C(=O)C3C(=O)[O-])C)cccc2

InChI:

InChI=1/C16H19NO5/c1-16-9-11(10-5-3-4-6-12(10)22-16)13(15(19)20)14(18)17(16)7-8-21-2/h3-6,11,13H,7-9H2,1-2H3,(H,19,20)/p-1/t11-,13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8952 kcal/mol

Physical Properties
Molecular Weight: 304.322 g/mol	logS: -2.44946	SlogP: 0.1236	Reactive groups: 0

Topological Properties
Globularity: 0.165742	Sterimol/B1: 2.391	Sterimol/B2: 3.71158	Sterimol/B3: 5.86651
Sterimol/B4: 7.04254	Sterimol/L: 14.8356

Surface and Volume Properties
Accessible surface: 510.583	Positive charged surface: 324.328	Negative charged surface: 186.255	Volume: 280.5
Hydrophobic surface: 383.777	Hydrophilic surface: 126.806

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

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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Parent related molecule:

MMs00346441
ASINEX-ZINC04511918