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IBS-ZINC02083257

MMsINC code: MMs01781724

Type: Ionized
Formula: C₂₁H₁₉N₂O₄-

SMILES:

O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H20N2O4/c24-19(25)14-15-22-21(27)18(13-7-10-16-8-3-1-4-9-16)23-20(26)17-11-5-2-6-12-17/h1-13H,14-15H2,(H,22,27)(H,23,26)(H,24,25)/p-1/b10-7+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2146 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.393 g/mol	logS: -5.00033	SlogP: 1.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0594326	Sterimol/B1: 2.98385	Sterimol/B2: 4.4644	Sterimol/B3: 5.85503
Sterimol/B4: 9.04801	Sterimol/L: 17.4762

Surface and Volume Properties
Accessible surface: 675.198	Positive charged surface: 354.31	Negative charged surface: 320.887	Volume: 353.25
Hydrophobic surface: 510.14	Hydrophilic surface: 165.058

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

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:

MMs01781723
IBS-ZINC02083257