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NCID-ZINC01687654

MMsINC code: MMs02320351

Type: Ionized
Formula: C₁₈H₁₈N₂O₄-2

SMILES:

O=C([O-])C(NCCNC(C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c21-17(22)15(13-7-3-1-4-8-13)19-11-12-20-16(18(23)24)14-9-5-2-6-10-14/h1-10,15-16,19-20H,11-12H2,(H,21,22)(H,23,24)/p-2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.664 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.1728	SlogP: -0.661	Reactive groups: 0

Topological Properties
Globularity: 0.0823824	Sterimol/B1: 3.38389	Sterimol/B2: 3.39364	Sterimol/B3: 5.68781
Sterimol/B4: 5.97135	Sterimol/L: 17.5409

Surface and Volume Properties
Accessible surface: 599.598	Positive charged surface: 306.137	Negative charged surface: 293.461	Volume: 315.125
Hydrophobic surface: 430.855	Hydrophilic surface: 168.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02320350
NCID-ZINC01687654