MMsINC Database Search


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MMsINC code: MMs01737545

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCC(C)C)=C2O)cc1OC

InChI:

InChI=1/C16H20N2O5/c1-8(2)7-17-15(20)13-14(19)9-5-11(22-3)12(23-4)6-10(9)18-16(13)21/h5-6,8H,7H2,1-4H3,(H,17,20)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.223 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.90294	SlogP: 1.6972	Reactive groups: 0

Topological Properties
Globularity: 0.0518708	Sterimol/B1: 2.38716	Sterimol/B2: 3.85301	Sterimol/B3: 5.80505
Sterimol/B4: 6.37699	Sterimol/L: 17.1586

Surface and Volume Properties
Accessible surface: 577.161	Positive charged surface: 420.709	Negative charged surface: 156.452	Volume: 300.375
Hydrophobic surface: 387.554	Hydrophilic surface: 189.607

Pharmacophoric Properties
Hydrogen bond donors: 3	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.