MMsINC Database Search


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MMsINC code: MMs00069598

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

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

InChI:

InChI=1/C17H22N2O5/c1-9-13(15(21)24-17(2,3)4)14(19-16(22)18-9)10-6-7-11(20)12(8-10)23-5/h6-8,14,20H,1-5H3,(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7008 kcal/mol

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

Topological Properties
Globularity: 0.250929	Sterimol/B1: 2.54198	Sterimol/B2: 2.92566	Sterimol/B3: 5.08343
Sterimol/B4: 9.57068	Sterimol/L: 12.8297

Surface and Volume Properties
Accessible surface: 548.73	Positive charged surface: 378.837	Negative charged surface: 169.893	Volume: 313.625
Hydrophobic surface: 340.38	Hydrophilic surface: 208.35

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.