MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02158025

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(CC)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5446 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -2.2528	SlogP: 0.09367	Reactive groups: 0

Topological Properties
Globularity: 0.147451	Sterimol/B1: 3.40301	Sterimol/B2: 3.47502	Sterimol/B3: 4.77939
Sterimol/B4: 6.5409	Sterimol/L: 11.7063

Surface and Volume Properties
Accessible surface: 459.198	Positive charged surface: 275.731	Negative charged surface: 183.466	Volume: 226.625
Hydrophobic surface: 310.306	Hydrophilic surface: 148.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02158024
MAYBRIDGE-ZINC01702633