MMsINC Database Search


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

MMsINC code: MMs00099690

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1cccc(OC)c1C(=O)Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C17H17NO5/c1-10-7-8-11(17(20)21)9-12(10)18-16(19)15-13(22-2)5-4-6-14(15)23-3/h4-9H,1-3H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9965 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.84595	SlogP: 1.62802	Reactive groups: 0

Topological Properties
Globularity: 0.0995337	Sterimol/B1: 2.30319	Sterimol/B2: 3.04021	Sterimol/B3: 5.09619
Sterimol/B4: 8.37404	Sterimol/L: 14.739

Surface and Volume Properties
Accessible surface: 556.084	Positive charged surface: 343.656	Negative charged surface: 212.428	Volume: 294.875
Hydrophobic surface: 435.221	Hydrophilic surface: 120.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00099689
ASINEX-ZINC00251103