MMsINC Database Search


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

MMsINC code: MMs03021030

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O=C1N(c2ccccc2)C(=O)N(CCC)C(=O)C1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H18N2O5/c1-2-12-21-17(23)16(14-10-6-7-11-15(14)19(25)26)18(24)22(20(21)27)13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3,(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4367 kcal/mol

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.60243	SlogP: 1.5391	Reactive groups: 0

Topological Properties
Globularity: 0.246179	Sterimol/B1: 2.18976	Sterimol/B2: 4.56173	Sterimol/B3: 4.67821
Sterimol/B4: 11.2594	Sterimol/L: 13.0361

Surface and Volume Properties
Accessible surface: 592.795	Positive charged surface: 311.246	Negative charged surface: 281.549	Volume: 335.125
Hydrophobic surface: 423.787	Hydrophilic surface: 169.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03021029
PUBCHEM-ZINC03608708