MMsINC Database Search


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

MMsINC code: MMs00793937

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C17H17NO5/c1-10-12(17(20)21)5-4-6-14(10)18-16(19)13-8-7-11(22-2)9-15(13)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)=84.8945 kcal/mol

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

Topological Properties
Globularity: 0.0745189	Sterimol/B1: 2.28167	Sterimol/B2: 2.90405	Sterimol/B3: 4.66169
Sterimol/B4: 7.38176	Sterimol/L: 16.6797

Surface and Volume Properties
Accessible surface: 564.888	Positive charged surface: 350.456	Negative charged surface: 214.431	Volume: 293.625
Hydrophobic surface: 442.958	Hydrophilic surface: 121.93

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:

MMs00793936
CHEMBRIDGE-ZINC04825603