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MMsINC code: MMs01969705

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O\1c2c(C(=O)/C/1=C\c1cc(OC)c(OC)cc1)c(cc(O)c2CN(C)C)C

InChI:

InChI=1/C21H23NO5/c1-12-8-15(23)14(11-22(2)3)21-19(12)20(24)18(27-21)10-13-6-7-16(25-4)17(9-13)26-5/h6-10,23H,11H2,1-5H3/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.112 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.63267	SlogP: 3.66202	Reactive groups: 1

Topological Properties
Globularity: 0.0410256	Sterimol/B1: 2.24433	Sterimol/B2: 2.921	Sterimol/B3: 4.04131
Sterimol/B4: 9.40717	Sterimol/L: 15.914

Surface and Volume Properties
Accessible surface: 622.124	Positive charged surface: 475.592	Negative charged surface: 146.532	Volume: 356.625
Hydrophobic surface: 518.957	Hydrophilic surface: 103.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01969706
IBS-ZINC06759460