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NCID-ZINC01653630

MMsINC code: MMs02292617

Type: Tautomer
Formula: C₂₀H₂₀N₂O₅

SMILES:

O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(\O)/C)C(O)=O)Cc1ccccc1

InChI:

InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,21,23H,7-8,11H2,1H3,(H,26,27)/b12-9+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9969 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.69019	SlogP: 3.1399	Reactive groups: 1

Topological Properties
Globularity: 0.0764071	Sterimol/B1: 2.73087	Sterimol/B2: 3.68924	Sterimol/B3: 4.00526
Sterimol/B4: 9.20492	Sterimol/L: 16.9242

Surface and Volume Properties
Accessible surface: 619.535	Positive charged surface: 370.557	Negative charged surface: 248.978	Volume: 343.5
Hydrophobic surface: 390.88	Hydrophilic surface: 228.655

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs02292613
NCID-ZINC01653630