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CHEMBRIDGE-ZINC04844621

MMsINC code: MMs00801001

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

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

InChI:

InChI=1/C21H20N2O5/c1-28-17-10-7-16(8-11-17)13-18(21(27)22-14-20(25)26)23-19(24)12-9-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/p-1/b12-9+,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.601 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.85534	SlogP: 0.7318	Reactive groups: 0

Topological Properties
Globularity: 0.0563304	Sterimol/B1: 2.69385	Sterimol/B2: 2.77365	Sterimol/B3: 5.12791
Sterimol/B4: 7.65025	Sterimol/L: 21.1292

Surface and Volume Properties
Accessible surface: 678.241	Positive charged surface: 395.858	Negative charged surface: 282.383	Volume: 360.875
Hydrophobic surface: 507.083	Hydrophilic surface: 171.158

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00801000
CHEMBRIDGE-ZINC04844621