MMsINC Database Search


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

PUBCHEM-ZINC02033942

MMsINC code: MMs02860326

Type: Ionized
Formula: C₁₈H₂₃N₂O₄-

SMILES:

O=C(NC(CCC(=O)[O-])C(=O)N1CCCCCC1)c1ccccc1

InChI:

InChI=1/C18H24N2O4/c21-16(22)11-10-15(18(24)20-12-6-1-2-7-13-20)19-17(23)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,23)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7215 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 331.392 g/mol	logS: -2.89349	SlogP: 0.7177	Reactive groups: 0

Topological Properties
Globularity: 0.139371	Sterimol/B1: 2.73083	Sterimol/B2: 3.89844	Sterimol/B3: 4.01078
Sterimol/B4: 9.71895	Sterimol/L: 15.0765

Surface and Volume Properties
Accessible surface: 598.965	Positive charged surface: 371.368	Negative charged surface: 227.596	Volume: 325.375
Hydrophobic surface: 450.751	Hydrophilic surface: 148.214

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:

MMs02860325
PUBCHEM-ZINC02033942