MMsINC Database Search


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MMsINC code: MMs00732590

Type: Ionized
Formula: C₂₀H₁₇N₂O₆-

SMILES:

O=C1N(CCOC)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

InChI=1/C20H18N2O6/c1-28-9-8-22-19(26)15-7-4-13(11-16(15)20(22)27)18(25)21-14-5-2-12(3-6-14)10-17(23)24/h2-7,11H,8-10H2,1H3,(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5699 kcal/mol

Physical Properties
Molecular Weight: 381.364 g/mol	logS: -4.33868	SlogP: 0.47367	Reactive groups: 0

Topological Properties
Globularity: 0.0304586	Sterimol/B1: 2.55617	Sterimol/B2: 2.59408	Sterimol/B3: 4.9782
Sterimol/B4: 6.0745	Sterimol/L: 20.7559

Surface and Volume Properties
Accessible surface: 644.347	Positive charged surface: 383.025	Negative charged surface: 261.323	Volume: 342
Hydrophobic surface: 438.154	Hydrophilic surface: 206.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00732589
CHEMBRIDGE-ZINC02878079