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CHEMBRIDGE-ZINC02830694

MMsINC code: MMs00721917

Type: Ionized
Formula: C₁₉H₁₉N₂O₄-

SMILES:

O=C(NC(Cc1ccc(cc1)C)C(=O)NCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H20N2O4/c1-13-7-9-14(10-8-13)11-16(19(25)20-12-17(22)23)21-18(24)15-5-3-2-4-6-15/h2-10,16H,11-12H2,1H3,(H,20,25)(H,21,24)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2881 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -4.26316	SlogP: 0.20219	Reactive groups: 0

Topological Properties
Globularity: 0.12996	Sterimol/B1: 2.46496	Sterimol/B2: 3.86703	Sterimol/B3: 3.95722
Sterimol/B4: 10.3996	Sterimol/L: 15.3959

Surface and Volume Properties
Accessible surface: 613.948	Positive charged surface: 341.853	Negative charged surface: 272.095	Volume: 328.25
Hydrophobic surface: 454.411	Hydrophilic surface: 159.537

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:

MMs00721916
CHEMBRIDGE-ZINC02830694