MMsINC Database Search


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MMsINC code: MMs03841036

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCC(C)C)=O

InChI:

InChI=1/C17H22N2O5/c1-9(2)8-24-16(21)14-10(3)18-17(22)19-15(14)11-5-6-12(20)13(7-11)23-4/h5-7,9,14-15,20H,3,8H2,1-2,4H3,(H2,18,19,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9862 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.66668	SlogP: 2.1793	Reactive groups: 1

Topological Properties
Globularity: 0.338376	Sterimol/B1: 2.51618	Sterimol/B2: 3.06566	Sterimol/B3: 6.07588
Sterimol/B4: 8.43782	Sterimol/L: 12.4224

Surface and Volume Properties
Accessible surface: 574.492	Positive charged surface: 392.725	Negative charged surface: 181.767	Volume: 317
Hydrophobic surface: 335.193	Hydrophilic surface: 239.299

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.