MMsINC Database Search


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

MMsINC code: MMs01620577

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(c1cc(OCC(=O)NC(C(=O)[O-])C)ccc1)c1ccccc1

InChI:

InChI=1/C17H17NO5/c1-12(17(20)21)18-16(19)11-22-14-8-5-9-15(10-14)23-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,18,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0571 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.97404	SlogP: 1.1123	Reactive groups: 0

Topological Properties
Globularity: 0.0539858	Sterimol/B1: 2.71015	Sterimol/B2: 3.29929	Sterimol/B3: 5.16363
Sterimol/B4: 7.47186	Sterimol/L: 17.1058

Surface and Volume Properties
Accessible surface: 585.325	Positive charged surface: 324.723	Negative charged surface: 260.602	Volume: 294.375
Hydrophobic surface: 430.933	Hydrophilic surface: 154.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01620576
ENAMINE-ZINC05527800