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MMsINC code: MMs00732589

Type: Neutral
Formula: C₂₀H₁₈N₂O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.451 kcal/mol

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -4.07823	SlogP: 1.80837	Reactive groups: 0

Topological Properties
Globularity: 0.0273029	Sterimol/B1: 2.46234	Sterimol/B2: 2.48698	Sterimol/B3: 4.61406
Sterimol/B4: 7.1243	Sterimol/L: 20.7788

Surface and Volume Properties
Accessible surface: 643.693	Positive charged surface: 420.28	Negative charged surface: 223.412	Volume: 341.75
Hydrophobic surface: 437.345	Hydrophilic surface: 206.348

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00732590
CHEMBRIDGE-ZINC02878079