MMsINC Database Search


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MMsINC code: MMs01969202

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O\1c2c(C(=O)/C/1=C\c1ccc(OC)cc1OC)c(cc(O)c2CN(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.607 kcal/mol

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

Topological Properties
Globularity: 0.0415237	Sterimol/B1: 2.26027	Sterimol/B2: 2.92406	Sterimol/B3: 3.89823
Sterimol/B4: 9.50072	Sterimol/L: 14.5404

Surface and Volume Properties
Accessible surface: 620.797	Positive charged surface: 476.777	Negative charged surface: 144.02	Volume: 356.25
Hydrophobic surface: 522.071	Hydrophilic surface: 98.726

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

MMs01969203
IBS-ZINC06759078