MMsINC Database Search


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MMsINC code: MMs01465607

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1ccc(NC(=O)COC(=O)c2[nH]c(C)c(C(=O)C)c2C)cc1

InChI:

InChI=1/C18H20N2O5/c1-10-16(12(3)21)11(2)19-17(10)18(23)25-9-15(22)20-13-5-7-14(24-4)8-6-13/h5-8,19H,9H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0806 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.19569	SlogP: 2.63824	Reactive groups: 0

Topological Properties
Globularity: 0.0174766	Sterimol/B1: 2.0379	Sterimol/B2: 3.14815	Sterimol/B3: 3.21709
Sterimol/B4: 7.12644	Sterimol/L: 20.712

Surface and Volume Properties
Accessible surface: 632.497	Positive charged surface: 408.387	Negative charged surface: 224.11	Volume: 325.5
Hydrophobic surface: 477.863	Hydrophilic surface: 154.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.