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MMsINC code: MMs00925733

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CC(O)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-13(23)12-22-18(15-9-6-10-16(11-15)27-2)17(20(25)21(22)26)19(24)14-7-4-3-5-8-14/h3-11,13,18,23,25H,12H2,1-2H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7275 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.03765	SlogP: 2.7498	Reactive groups: 1

Topological Properties
Globularity: 0.349429	Sterimol/B1: 2.29167	Sterimol/B2: 2.77004	Sterimol/B3: 6.93263
Sterimol/B4: 9.05003	Sterimol/L: 14.3497

Surface and Volume Properties
Accessible surface: 610.886	Positive charged surface: 379.738	Negative charged surface: 231.148	Volume: 349.125
Hydrophobic surface: 444.363	Hydrophilic surface: 166.523

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00925734
CHEMDIV-ZINC04095395