MMsINC Database Search


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

MMsINC code: MMs02404631

Type: Ionized
Formula: C₁₆H₁₅N₂O₅-

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O5/c1-22-12-7-8-14(23-2)13(9-12)18-16(21)17-11-5-3-10(4-6-11)15(19)20/h3-9H,1-2H3,(H,19,20)(H2,17,18,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1697 kcal/mol

Physical Properties
Molecular Weight: 315.305 g/mol	logS: -3.58266	SlogP: 1.7113	Reactive groups: 0

Topological Properties
Globularity: 0.00452003	Sterimol/B1: 2.3897	Sterimol/B2: 2.39244	Sterimol/B3: 2.5779
Sterimol/B4: 9.14995	Sterimol/L: 17.3175

Surface and Volume Properties
Accessible surface: 564.205	Positive charged surface: 358.317	Negative charged surface: 205.888	Volume: 291.125
Hydrophobic surface: 406.87	Hydrophilic surface: 157.335

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02404630
NCID-ZINC04776644