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NCID-ZINC05835245

MMsINC code: MMs02504456

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccccc1)CCC(O)=O

InChI:

InChI=1/C21H20N2O6/c24-18(25)12-11-16(21(28)29)22-20(27)17(13-14-7-3-1-4-8-14)23-19(26)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,27)(H,23,26)(H,24,25)(H,28,29)/b17-13+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.316 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -4.11822	SlogP: 1.8917	Reactive groups: 0

Topological Properties
Globularity: 0.0790579	Sterimol/B1: 2.77961	Sterimol/B2: 3.12945	Sterimol/B3: 4.89047
Sterimol/B4: 8.74276	Sterimol/L: 17.257

Surface and Volume Properties
Accessible surface: 622.579	Positive charged surface: 366.645	Negative charged surface: 255.935	Volume: 361.25
Hydrophobic surface: 406.892	Hydrophilic surface: 215.687

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02504457
NCID-ZINC05835245