MMsINC Database Search


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

MMsINC code: MMs01228865

Type: Ionized
Formula: C₁₇H₁₆NO₆-

SMILES:

O(CC(=O)Nc1ccccc1OC)c1ccc(cc1OC)C(=O)[O-]

InChI:

InChI=1/C17H17NO6/c1-22-13-6-4-3-5-12(13)18-16(19)10-24-14-8-7-11(17(20)21)9-15(14)23-2/h3-9H,10H2,1-2H3,(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)=89.1677 kcal/mol

Physical Properties
Molecular Weight: 330.316 g/mol	logS: -3.7623	SlogP: 1.0848	Reactive groups: 0

Topological Properties
Globularity: 0.00588863	Sterimol/B1: 2.38921	Sterimol/B2: 2.38945	Sterimol/B3: 2.45577
Sterimol/B4: 8.1093	Sterimol/L: 18.0174

Surface and Volume Properties
Accessible surface: 594.516	Positive charged surface: 380.765	Negative charged surface: 213.752	Volume: 300.75
Hydrophobic surface: 446.457	Hydrophilic surface: 148.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01228864
ENAMINE-ZINC00360652