MMsINC Database Search


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MMsINC code: MMs00159846

Type: Neutral
Formula: C₂₂H₂₃NO₇

SMILES:

O(CC)c1cc(ccc1O)C1N(C)C(=O)C(O)=C1C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.835 kcal/mol

Physical Properties
Molecular Weight: 413.426 g/mol	logS: -3.979	SlogP: 3.1117	Reactive groups: 1

Topological Properties
Globularity: 0.288339	Sterimol/B1: 2.09189	Sterimol/B2: 3.50424	Sterimol/B3: 5.96429
Sterimol/B4: 11.2865	Sterimol/L: 14.068

Surface and Volume Properties
Accessible surface: 679.307	Positive charged surface: 493.097	Negative charged surface: 186.21	Volume: 379.5
Hydrophobic surface: 475.993	Hydrophilic surface: 203.314

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs00159847
ASINEX-ZINC00779940