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MMsINC code: MMs02739390

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)CC1Cc1ccc(cc1)C

InChI:

InChI=1/C21H21NO4/c1-14-7-9-16(10-8-14)11-17-13-19(23)22(20(17)24)18(21(25)26)12-15-5-3-2-4-6-15/h2-10,17-18H,11-13H2,1H3,(H,25,26)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.173 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.96017	SlogP: 2.60846	Reactive groups: 0

Topological Properties
Globularity: 0.231295	Sterimol/B1: 3.31257	Sterimol/B2: 4.65625	Sterimol/B3: 5.75478
Sterimol/B4: 6.49052	Sterimol/L: 13.9619

Surface and Volume Properties
Accessible surface: 592.58	Positive charged surface: 342.837	Negative charged surface: 249.743	Volume: 338.5
Hydrophobic surface: 476.042	Hydrophilic surface: 116.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02739391
PUBCHEM-ZINC00843665