MMsINC Database Search


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MMsINC code: MMs01437686

Type: Neutral
Formula: C₂₀H₂₅NO₆

SMILES:

O(CC)c1cc(NC(=O)c2cc(OC)c(OC)cc2OC)ccc1OCC

InChI:

InChI=1/C20H25NO6/c1-6-26-15-9-8-13(10-19(15)27-7-2)21-20(22)14-11-17(24-4)18(25-5)12-16(14)23-3/h8-12H,6-7H2,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.296 kcal/mol

Physical Properties
Molecular Weight: 375.421 g/mol	logS: -4.26119	SlogP: 3.7621	Reactive groups: 0

Topological Properties
Globularity: 0.0364069	Sterimol/B1: 2.98247	Sterimol/B2: 3.12428	Sterimol/B3: 4.10297
Sterimol/B4: 8.76234	Sterimol/L: 18.9548

Surface and Volume Properties
Accessible surface: 692.232	Positive charged surface: 548.473	Negative charged surface: 143.759	Volume: 363.75
Hydrophobic surface: 582.581	Hydrophilic surface: 109.651

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