MMsINC Database Search


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MMsINC code: MMs01565152

Type: Neutral
Formula: C₂₀H₁₉NO₇

SMILES:

O1CCOc2c1cc(cc2)C(OC(C(=O)Nc1cc2OCCOc2cc1)C)=O

InChI:

InChI=1/C20H19NO7/c1-12(19(22)21-14-3-5-16-18(11-14)27-9-7-25-16)28-20(23)13-2-4-15-17(10-13)26-8-6-24-15/h2-5,10-12H,6-9H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.245 kcal/mol

Physical Properties
Molecular Weight: 385.372 g/mol	logS: -4.58945	SlogP: 2.413	Reactive groups: 0

Topological Properties
Globularity: 0.0388195	Sterimol/B1: 2.10033	Sterimol/B2: 2.51003	Sterimol/B3: 4.74713
Sterimol/B4: 6.62575	Sterimol/L: 20.8162

Surface and Volume Properties
Accessible surface: 657.213	Positive charged surface: 456.242	Negative charged surface: 200.971	Volume: 342.875
Hydrophobic surface: 527.978	Hydrophilic surface: 129.235

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.