MMsINC Database Search


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

MMsINC code: MMs02303874

Type: Ionized
Formula: C₁₀H₁₀NO₄-

SMILES:

O=C([O-])c1cc(ccc1)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8509 kcal/mol

Physical Properties
Molecular Weight: 208.193 g/mol	logS: -1.57302	SlogP: -3.04703	Reactive groups: 0

Topological Properties
Globularity: 0.10854	Sterimol/B1: 2.44808	Sterimol/B2: 2.89296	Sterimol/B3: 3.47732
Sterimol/B4: 6.44087	Sterimol/L: 12.4576

Surface and Volume Properties
Accessible surface: 391.34	Positive charged surface: 194.131	Negative charged surface: 197.209	Volume: 186
Hydrophobic surface: 166.475	Hydrophilic surface: 224.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02303873
NCID-ZINC01667741