MMsINC Database Search


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

IBS-ZINC00541816

MMsINC code: MMs01751129

Type: Ionized
Formula: C₁₈H₁₉N₂O₅-

SMILES:

O(C)c1cc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])ccc1OC

InChI:

InChI=1/C18H20N2O5/c1-24-15-9-8-13(11-16(15)25-2)19-18(23)20-14(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2901 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -3.61461	SlogP: 1.18647	Reactive groups: 0

Topological Properties
Globularity: 0.0815713	Sterimol/B1: 2.82489	Sterimol/B2: 3.18199	Sterimol/B3: 4.91468
Sterimol/B4: 8.31698	Sterimol/L: 14.9322

Surface and Volume Properties
Accessible surface: 607.994	Positive charged surface: 402.29	Negative charged surface: 205.704	Volume: 323.375
Hydrophobic surface: 466.743	Hydrophilic surface: 141.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01751128
IBS-ZINC00541816