MMsINC Database Search


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MMsINC code: MMs01403488

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

O(C)c1cc(OC)c(OC)cc1C(OC(C(=O)Nc1ccccc1OC)C)=O

InChI:

InChI=1/C20H23NO7/c1-12(19(22)21-14-8-6-7-9-15(14)24-2)28-20(23)13-10-17(26-4)18(27-5)11-16(13)25-3/h6-12H,1-5H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.587 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -4.29177	SlogP: 2.905	Reactive groups: 0

Topological Properties
Globularity: 0.0512547	Sterimol/B1: 2.02605	Sterimol/B2: 4.69006	Sterimol/B3: 6.18131
Sterimol/B4: 7.40934	Sterimol/L: 18.9087

Surface and Volume Properties
Accessible surface: 682.756	Positive charged surface: 526.847	Negative charged surface: 155.909	Volume: 364.625
Hydrophobic surface: 576.179	Hydrophilic surface: 106.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.