MMsINC Database Search


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

MMsINC code: MMs00840320

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C14H15NO4/c1-8(2)5-6-15-12(16)10-4-3-9(14(18)19)7-11(10)13(15)17/h3-4,7-8H,5-6H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7524 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -3.724	SlogP: 0.6922	Reactive groups: 0

Topological Properties
Globularity: 0.059252	Sterimol/B1: 2.1866	Sterimol/B2: 3.78387	Sterimol/B3: 4.52259
Sterimol/B4: 4.61227	Sterimol/L: 15.656

Surface and Volume Properties
Accessible surface: 479.786	Positive charged surface: 267	Negative charged surface: 212.786	Volume: 242.375
Hydrophobic surface: 279.198	Hydrophilic surface: 200.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00840319
CHEMDIV-ZINC00210781