MMsINC Database Search


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

MMsINC code: MMs02546923

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)[O-])c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)10-8-16-11-7-5-4-6-9(10)11/h4-8,12,16H,1-3H3,(H,17,20)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7465 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.13565	SlogP: 1.5791	Reactive groups: 0

Topological Properties
Globularity: 0.164423	Sterimol/B1: 2.75278	Sterimol/B2: 3.17367	Sterimol/B3: 4.57501
Sterimol/B4: 7.6285	Sterimol/L: 13.4488

Surface and Volume Properties
Accessible surface: 526.159	Positive charged surface: 306.996	Negative charged surface: 215.957	Volume: 273.625
Hydrophobic surface: 324.903	Hydrophilic surface: 201.256

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02546922
OAKWOOD-ZINC02580920