MMsINC Database Search


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

MMsINC code: MMs02805326

Type: Ionized
Formula: C₁₆H₁₄NO₅-

SMILES:

Oc1ccc(cc1)C(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C16H15NO5/c18-13-8-6-12(7-9-13)14(15(19)20)17-16(21)22-10-11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,17,21)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5539 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -3.27007	SlogP: 1.4715	Reactive groups: 0

Topological Properties
Globularity: 0.095991	Sterimol/B1: 3.54875	Sterimol/B2: 3.68772	Sterimol/B3: 4.438
Sterimol/B4: 5.98963	Sterimol/L: 15.7773

Surface and Volume Properties
Accessible surface: 551.361	Positive charged surface: 289.894	Negative charged surface: 261.467	Volume: 275.5
Hydrophobic surface: 366.556	Hydrophilic surface: 184.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02805325
PUBCHEM-ZINC01435892