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MMsINC code: MMs01924544

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(ccc(O)c2CN(C)C)C(=O)C(Oc2ccc(OC)cc2)=C1C

InChI:

InChI=1/C20H21NO5/c1-12-19(26-14-7-5-13(24-4)6-8-14)18(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.388 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.16657	SlogP: 3.6144	Reactive groups: 1

Topological Properties
Globularity: 0.104924	Sterimol/B1: 2.07635	Sterimol/B2: 3.6288	Sterimol/B3: 5.07666
Sterimol/B4: 7.91686	Sterimol/L: 16.5833

Surface and Volume Properties
Accessible surface: 604.02	Positive charged surface: 425.062	Negative charged surface: 178.957	Volume: 336.25
Hydrophobic surface: 522.119	Hydrophilic surface: 81.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01924545
IBS-ZINC05149793