MMsINC Database Search


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MMsINC code: MMs01599078

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(CC)c1cc(ccc1OC)C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C20H21NO6/c1-4-26-18-11-14(9-10-17(18)25-3)20(24)27-12-19(23)21-16-8-6-5-7-15(16)13(2)22/h5-11H,4,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.113 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.50328	SlogP: 3.092	Reactive groups: 0

Topological Properties
Globularity: 0.0169415	Sterimol/B1: 2.56265	Sterimol/B2: 2.8217	Sterimol/B3: 3.66366
Sterimol/B4: 8.07741	Sterimol/L: 19.0494

Surface and Volume Properties
Accessible surface: 669.544	Positive charged surface: 441.287	Negative charged surface: 228.257	Volume: 348.375
Hydrophobic surface: 525.486	Hydrophilic surface: 144.058

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