MMsINC Database Search


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

MMsINC code: MMs01701460

Type: Ionized
Formula: C₁₈H₁₅N₂O₄-

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H16N2O4/c1-11-4-2-3-5-15(11)20-16(21)10-14(17(20)22)19-13-8-6-12(7-9-13)18(23)24/h2-9,14,19H,10H2,1H3,(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6528 kcal/mol

Physical Properties
Molecular Weight: 323.328 g/mol	logS: -3.88017	SlogP: 1.10252	Reactive groups: 0

Topological Properties
Globularity: 0.102467	Sterimol/B1: 2.17055	Sterimol/B2: 3.31492	Sterimol/B3: 4.75893
Sterimol/B4: 6.70392	Sterimol/L: 16.808

Surface and Volume Properties
Accessible surface: 549.692	Positive charged surface: 279.153	Negative charged surface: 270.539	Volume: 299
Hydrophobic surface: 395.277	Hydrophilic surface: 154.415

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:

MMs01701459
ENAMINE-ZINC06831769