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MMsINC code: MMs00925734

Type: Tautomer
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/h3-11,13,17-18,23H,12H2,1-2H3/t13-,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3913 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.93599	SlogP: 2.123	Reactive groups: 0

Topological Properties
Globularity: 0.203444	Sterimol/B1: 3.65538	Sterimol/B2: 4.69289	Sterimol/B3: 5.48165
Sterimol/B4: 6.99696	Sterimol/L: 14.316

Surface and Volume Properties
Accessible surface: 582.992	Positive charged surface: 376.561	Negative charged surface: 206.431	Volume: 346.25
Hydrophobic surface: 416.202	Hydrophilic surface: 166.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs00925733
CHEMDIV-ZINC04095395