MMsINC Database Search


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MMsINC code: MMs01228563

Type: Ionized
Formula: C₁₆H₁₈NO₄-

SMILES:

O=C(C)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C16H19NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h6-9,13-14H,2-5H2,1H3,(H,17,19)(H,20,21)/p-1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3684 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -3.25131	SlogP: 1.384	Reactive groups: 0

Topological Properties
Globularity: 0.0646137	Sterimol/B1: 3.3343	Sterimol/B2: 3.89986	Sterimol/B3: 4.44571
Sterimol/B4: 4.74064	Sterimol/L: 15.7088

Surface and Volume Properties
Accessible surface: 506.672	Positive charged surface: 305.657	Negative charged surface: 201.015	Volume: 273.875
Hydrophobic surface: 379.817	Hydrophilic surface: 126.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01228562
ENAMINE-ZINC00341421