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MMsINC code: MMs01820879

Type: Tautomer
Formula: C₁₆H₁₉NO₄

SMILES:

OC=1c2c(N(CCCCCC)C(=O)C=1C(O)=O)cccc2

InChI:

InChI=1/C16H19NO4/c1-2-3-4-7-10-17-12-9-6-5-8-11(12)14(18)13(15(17)19)16(20)21/h5-6,8-9,18H,2-4,7,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9959 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -3.86335	SlogP: 2.9672	Reactive groups: 0

Topological Properties
Globularity: 0.054879	Sterimol/B1: 2.15477	Sterimol/B2: 4.35338	Sterimol/B3: 5.86256
Sterimol/B4: 6.05791	Sterimol/L: 15.6094

Surface and Volume Properties
Accessible surface: 530.429	Positive charged surface: 359.104	Negative charged surface: 171.324	Volume: 278.375
Hydrophobic surface: 353.224	Hydrophilic surface: 177.205

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

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:

MMs01820878
IBS-ZINC02273159