MMsINC Database Search


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

MMsINC code: MMs02642382

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

OC(C(NC(=O)Cc1ccccc1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H16N2O6/c20-14(10-11-4-2-1-3-5-11)18-15(17(22)23)16(21)12-6-8-13(9-7-12)19(24)25/h1-9,15-16,21H,10H2,(H,18,20)(H,22,23)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.645 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.94391	SlogP: 1.53577	Reactive groups: 0

Topological Properties
Globularity: 0.115219	Sterimol/B1: 2.86759	Sterimol/B2: 4.21647	Sterimol/B3: 4.70493
Sterimol/B4: 7.92998	Sterimol/L: 14.2708

Surface and Volume Properties
Accessible surface: 574.393	Positive charged surface: 280.461	Negative charged surface: 293.931	Volume: 302.375
Hydrophobic surface: 352.434	Hydrophilic surface: 221.959

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs02642383
PUBCHEM-ZINC00226252