MMsINC Database Search


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

MMsINC code: MMs00053541

Type: Ionized
Formula: C₁₂H₁₆NO₄-

SMILES:

O(CCOC)c1ccc(cc1N)CCC(=O)[O-]

InChI:

InChI=1/C12H17NO4/c1-16-6-7-17-11-4-2-9(8-10(11)13)3-5-12(14)15/h2,4,8H,3,5-7,13H2,1H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8273 kcal/mol

Physical Properties
Molecular Weight: 238.263 g/mol	logS: -1.47202	SlogP: -0.02353	Reactive groups: 0

Topological Properties
Globularity: 0.0465874	Sterimol/B1: 2.7673	Sterimol/B2: 3.70133	Sterimol/B3: 4.03041
Sterimol/B4: 4.31657	Sterimol/L: 16.3781

Surface and Volume Properties
Accessible surface: 489.381	Positive charged surface: 349.929	Negative charged surface: 139.452	Volume: 231.5
Hydrophobic surface: 327.735	Hydrophilic surface: 161.646

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:

MMs00053540
APOLLO-ZINC02557735