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MMsINC code: MMs01909595

Type: Tautomer
Formula: C₂₃H₁₉NO₅

SMILES:

o1cccc1CN1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H19NO5/c1-28-17-11-9-15(10-12-17)20-19(21(25)16-6-3-2-4-7-16)22(26)23(27)24(20)14-18-8-5-13-29-18/h2-13,20,25H,14H2,1H3/b21-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.72 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.43245	SlogP: 4.272	Reactive groups: 1

Topological Properties
Globularity: 0.133179	Sterimol/B1: 2.34717	Sterimol/B2: 2.84291	Sterimol/B3: 5.39806
Sterimol/B4: 8.70475	Sterimol/L: 15.194

Surface and Volume Properties
Accessible surface: 597.643	Positive charged surface: 367.401	Negative charged surface: 230.242	Volume: 363
Hydrophobic surface: 482.84	Hydrophilic surface: 114.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01909592
IBS-ZINC04957681