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CHEMBRIDGE-ZINC02827365

MMsINC code: MMs00721394

Type: Ionized
Formula: C₂₂H₂₃N₂O₄-

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NC(C(C)C)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4/c1-14(2)19(22(27)28)24-21(26)18(13-16-7-5-4-6-8-16)23-20(25)17-11-9-15(3)10-12-17/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b18-13+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1086 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -5.50381	SlogP: 1.65662	Reactive groups: 0

Topological Properties
Globularity: 0.0676711	Sterimol/B1: 3.86317	Sterimol/B2: 4.31969	Sterimol/B3: 5.24153
Sterimol/B4: 6.0034	Sterimol/L: 17.2366

Surface and Volume Properties
Accessible surface: 647.697	Positive charged surface: 372.252	Negative charged surface: 275.445	Volume: 376.5
Hydrophobic surface: 492.932	Hydrophilic surface: 154.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00721393
CHEMBRIDGE-ZINC02827365