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PUBCHEM-ZINC02797165

MMsINC code: MMs02929302

Type: Ionized
Formula: C₁₈H₂₁N₂O₄-

SMILES:

O=C(NNC(=O)c1ccccc1C)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C18H22N2O4/c1-10-6-4-5-7-13(10)16(21)19-20-17(22)14-8-11(2)12(3)9-15(14)18(23)24/h4-7,14-15H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/p-1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3225 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -3.13797	SlogP: 0.86852	Reactive groups: 0

Topological Properties
Globularity: 0.0283163	Sterimol/B1: 2.71857	Sterimol/B2: 2.9983	Sterimol/B3: 3.91359
Sterimol/B4: 6.75329	Sterimol/L: 17.4223

Surface and Volume Properties
Accessible surface: 582.515	Positive charged surface: 343.795	Negative charged surface: 238.721	Volume: 318
Hydrophobic surface: 437.156	Hydrophilic surface: 145.359

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02929301
PUBCHEM-ZINC02797165