MMsINC Database Search


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MMsINC code: MMs00079036

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(CC)c1cc(ccc1O)C1NC(=O)N(C)C(C)=C1C(OC)=O

InChI:

InChI=1/C16H20N2O5/c1-5-23-12-8-10(6-7-11(12)19)14-13(15(20)22-4)9(2)18(3)16(21)17-14/h6-8,14,19H,5H2,1-4H3,(H,17,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7204 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.42721	SlogP: 2.0295	Reactive groups: 0

Topological Properties
Globularity: 0.111345	Sterimol/B1: 2.79886	Sterimol/B2: 4.52284	Sterimol/B3: 4.8217
Sterimol/B4: 5.4947	Sterimol/L: 14.6191

Surface and Volume Properties
Accessible surface: 540.953	Positive charged surface: 392.223	Negative charged surface: 148.731	Volume: 295.125
Hydrophobic surface: 381.539	Hydrophilic surface: 159.414

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