MMsINC Database Search


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

MMsINC code: MMs02657875

Type: Ionized
Formula: C₁₇H₁₈NO₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H19NO5/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-18-13-7-5-4-6-12(13)17(19)20/h4-9,18H,10H2,1-3H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2467 kcal/mol

Physical Properties
Molecular Weight: 316.333 g/mol	logS: -3.33023	SlogP: 1.9544	Reactive groups: 0

Topological Properties
Globularity: 0.112172	Sterimol/B1: 2.25855	Sterimol/B2: 4.52675	Sterimol/B3: 4.69243
Sterimol/B4: 9.40299	Sterimol/L: 16.5157

Surface and Volume Properties
Accessible surface: 577.556	Positive charged surface: 411.028	Negative charged surface: 166.528	Volume: 300.125
Hydrophobic surface: 473.791	Hydrophilic surface: 103.765

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:

MMs02657874
PUBCHEM-ZINC00336339