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CHEMBRIDGE-ZINC04610543

MMsINC code: MMs00772860

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1cc(ccc1C)C

InChI:

InChI=1/C20H20N2O4/c1-12-6-7-13(2)17(8-12)22-11-15(10-18(22)23)19(24)21-16-5-3-4-14(9-16)20(25)26/h3-9,15H,10-11H2,1-2H3,(H,21,24)(H,25,26)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.12889	SlogP: 1.65854	Reactive groups: 0

Topological Properties
Globularity: 0.0982255	Sterimol/B1: 2.23607	Sterimol/B2: 3.28107	Sterimol/B3: 5.0059
Sterimol/B4: 7.66419	Sterimol/L: 15.987

Surface and Volume Properties
Accessible surface: 608.183	Positive charged surface: 329.231	Negative charged surface: 278.952	Volume: 335.5
Hydrophobic surface: 450.305	Hydrophilic surface: 157.878

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

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Parent related molecule:

MMs00772859
CHEMBRIDGE-ZINC04610543