MMsINC Database Search


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MMsINC code: MMs00079360

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C17H22N2O5/c1-5-23-13-8-11(6-7-12(13)20)15-14(16(21)24-9(2)3)10(4)18-17(22)19-15/h6-9,15,20H,5H2,1-4H3,(H2,18,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2977 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.18762	SlogP: 2.4659	Reactive groups: 0

Topological Properties
Globularity: 0.226472	Sterimol/B1: 2.32874	Sterimol/B2: 5.04134	Sterimol/B3: 6.00371
Sterimol/B4: 6.67525	Sterimol/L: 14.3413

Surface and Volume Properties
Accessible surface: 571.789	Positive charged surface: 384.81	Negative charged surface: 186.979	Volume: 316.25
Hydrophobic surface: 345.322	Hydrophilic surface: 226.467

Pharmacophoric Properties
Hydrogen bond donors: 3	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.