MMsINC Database Search


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MMsINC code: MMs02180983

Type: Neutral
Formula: C₂₀H₂₃NO₇

SMILES:

O1c2cc(ccc2OC1)C(NCC(OC)OC)C(O)c1cc2OCOc2cc1

InChI:

InChI=1/C20H23NO7/c1-23-18(24-2)9-21-19(12-3-5-14-16(7-12)27-10-25-14)20(22)13-4-6-15-17(8-13)28-11-26-15/h3-8,18-22H,9-11H2,1-2H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.386 kcal/mol

Physical Properties
Molecular Weight: 389.404 g/mol	logS: -2.76695	SlogP: 2.3182	Reactive groups: 0

Topological Properties
Globularity: 0.109184	Sterimol/B1: 2.27857	Sterimol/B2: 2.74609	Sterimol/B3: 4.68722
Sterimol/B4: 9.24416	Sterimol/L: 16.5842

Surface and Volume Properties
Accessible surface: 634.591	Positive charged surface: 485.952	Negative charged surface: 148.639	Volume: 354.5
Hydrophobic surface: 491.305	Hydrophilic surface: 143.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.