MMsINC Database Search


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MMsINC code: MMs01578614

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O1CCOc2c1cc(NC(=O)C(Oc1ccc(cc1)C(OCC)=O)C)cc2

InChI:

InChI=1/C20H21NO6/c1-3-24-20(23)14-4-7-16(8-5-14)27-13(2)19(22)21-15-6-9-17-18(12-15)26-11-10-25-17/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.236 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.71744	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0191983	Sterimol/B1: 3.16865	Sterimol/B2: 3.29037	Sterimol/B3: 3.38564
Sterimol/B4: 5.55915	Sterimol/L: 22.8899

Surface and Volume Properties
Accessible surface: 668.761	Positive charged surface: 446.16	Negative charged surface: 222.601	Volume: 346.875
Hydrophobic surface: 524.569	Hydrophilic surface: 144.192

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.