MMsINC Database Search


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MMsINC code: MMs01864416

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(CC)c1ccccc1C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-2-17-10-6-4-3-5-9(10)12(16)13-8-7-11(14)15/h3-6H,2,7-8H2,1H3,(H,13,16)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7897 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.04681	SlogP: -0.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0372395	Sterimol/B1: 1.969	Sterimol/B2: 2.99211	Sterimol/B3: 3.03781
Sterimol/B4: 8.56034	Sterimol/L: 14.0657

Surface and Volume Properties
Accessible surface: 470.958	Positive charged surface: 286.703	Negative charged surface: 184.255	Volume: 225.375
Hydrophobic surface: 306.089	Hydrophilic surface: 164.869

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

search links for this molecule:

Parent related molecule:

MMs01864415
IBS-ZINC02438361