MMsINC Database Search


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MMsINC code: MMs01410955

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1CCOc2c1cc(NC(=O)C(OC(=O)c1ccc(OC)cc1OC)C)cc2

InChI:

InChI=1/C20H21NO7/c1-12(28-20(23)15-6-5-14(24-2)11-17(15)25-3)19(22)21-13-4-7-16-18(10-13)27-9-8-26-16/h4-7,10-12H,8-9H2,1-3H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.285 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.44061	SlogP: 2.659	Reactive groups: 0

Topological Properties
Globularity: 0.0315403	Sterimol/B1: 2.27243	Sterimol/B2: 3.01861	Sterimol/B3: 5.13838
Sterimol/B4: 7.53974	Sterimol/L: 19.8781

Surface and Volume Properties
Accessible surface: 672.928	Positive charged surface: 493.568	Negative charged surface: 179.36	Volume: 352.75
Hydrophobic surface: 553.288	Hydrophilic surface: 119.64

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.