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MMsINC code: MMs00918543

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(CC)c1ccc(NC(=O)CC(Cc2ccc(OC)cc2)C(O)=O)cc1

InChI:

InChI=1/C20H23NO5/c1-3-26-18-10-6-16(7-11-18)21-19(22)13-15(20(23)24)12-14-4-8-17(25-2)9-5-14/h4-11,15H,3,12-13H2,1-2H3,(H,21,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7269 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.47855	SlogP: 3.36597	Reactive groups: 0

Topological Properties
Globularity: 0.0396235	Sterimol/B1: 2.9133	Sterimol/B2: 3.77893	Sterimol/B3: 4.04512
Sterimol/B4: 5.9313	Sterimol/L: 21.5448

Surface and Volume Properties
Accessible surface: 649.777	Positive charged surface: 449.01	Negative charged surface: 200.767	Volume: 345.125
Hydrophobic surface: 512.411	Hydrophilic surface: 137.366

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs00918544
CHEMDIV-ZINC03902916