MMsINC Database Search


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

MMsINC code: MMs02375660

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(C(=O)c1c(\C=C\C(=O)[O-])c([nH]c1C)C)CC

InChI:

InChI=1/C12H15NO4/c1-4-17-12(16)11-8(3)13-7(2)9(11)5-6-10(14)15/h5-6,13H,4H2,1-3H3,(H,14,15)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3732 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.89949	SlogP: 0.57134	Reactive groups: 0

Topological Properties
Globularity: 0.0743772	Sterimol/B1: 2.11333	Sterimol/B2: 3.48259	Sterimol/B3: 5.96946
Sterimol/B4: 6.3215	Sterimol/L: 12.3991

Surface and Volume Properties
Accessible surface: 464.456	Positive charged surface: 272.791	Negative charged surface: 191.665	Volume: 224.25
Hydrophobic surface: 279.827	Hydrophilic surface: 184.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02375659
NCID-ZINC01868599