MMsINC Database Search


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MMsINC code: MMs00061669

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1O)C1NC(=O)NC(C)=C1C(OC(CC)C)=O

InChI:

InChI=1/C17H22N2O5/c1-5-9(2)24-16(21)14-10(3)18-17(22)19-15(14)11-6-7-13(23-4)12(20)8-11/h6-9,15,20H,5H2,1-4H3,(H2,18,19,22)/t9-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8489 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.06218	SlogP: 2.4659	Reactive groups: 0

Topological Properties
Globularity: 0.198221	Sterimol/B1: 3.20184	Sterimol/B2: 4.05627	Sterimol/B3: 4.51622
Sterimol/B4: 8.2569	Sterimol/L: 13.4168

Surface and Volume Properties
Accessible surface: 536.645	Positive charged surface: 366.818	Negative charged surface: 169.827	Volume: 311.625
Hydrophobic surface: 356.366	Hydrophilic surface: 180.279

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.