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MMsINC code: MMs00667809

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)CCc1ccccc1)cc2

InChI:

InChI=1/C20H18N2O5/c23-17(9-6-13-4-2-1-3-5-13)21-14-7-8-15-16(12-14)20(27)22(19(15)26)11-10-18(24)25/h1-5,7-8,12H,6,9-11H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.72587	SlogP: 2.32857	Reactive groups: 0

Topological Properties
Globularity: 0.0324426	Sterimol/B1: 3.33132	Sterimol/B2: 3.45492	Sterimol/B3: 3.72963
Sterimol/B4: 6.2634	Sterimol/L: 20.9628

Surface and Volume Properties
Accessible surface: 644.043	Positive charged surface: 373.679	Negative charged surface: 270.365	Volume: 335.25
Hydrophobic surface: 425.647	Hydrophilic surface: 218.396

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00667810
CHEMBRIDGE-ZINC01133315