MMsINC Database Search


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

MMsINC code: MMs00048746

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c(n(c1)C)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO3/c1-20-12-16(14-9-5-6-10-17(14)20)15(19(22)23)11-18(21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4016 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -3.71584	SlogP: 2.644	Reactive groups: 0

Topological Properties
Globularity: 0.0657086	Sterimol/B1: 2.2216	Sterimol/B2: 3.56454	Sterimol/B3: 4.33669
Sterimol/B4: 7.53855	Sterimol/L: 16.3349

Surface and Volume Properties
Accessible surface: 559.006	Positive charged surface: 302.416	Negative charged surface: 252.929	Volume: 298
Hydrophobic surface: 449.088	Hydrophilic surface: 109.918

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00048745
APOLLO-ZINC00384262