MMsINC Database Search


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

MMsINC code: MMs00298602

Type: Ionized
Formula: C₁₅H₁₅NO₄-2

SMILES:

O=C([O-])C(CC(=O)[O-])c1c2c(n(c1)CCC)cccc2

InChI:

InChI=1/C15H17NO4/c1-2-7-16-9-12(10-5-3-4-6-13(10)16)11(15(19)20)8-14(17)18/h3-6,9,11H,2,7-8H2,1H3,(H,17,18)(H,19,20)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4912 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.40186	SlogP: 0.2912	Reactive groups: 0

Topological Properties
Globularity: 0.103217	Sterimol/B1: 2.58608	Sterimol/B2: 3.56289	Sterimol/B3: 4.44131
Sterimol/B4: 7.86049	Sterimol/L: 13.7614

Surface and Volume Properties
Accessible surface: 498.664	Positive charged surface: 259.445	Negative charged surface: 235.494	Volume: 258.75
Hydrophobic surface: 306.41	Hydrophilic surface: 192.254

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

MMs00298601
ASINEX-ZINC04058289