MMsINC Database Search


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MMsINC code: MMs03820541

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/h6-8,13-14,20H,1H2,2-5H3,(H2,18,19,22)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5757 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -2.91756	SlogP: 2.3218	Reactive groups: 1

Topological Properties
Globularity: 0.122177	Sterimol/B1: 3.24983	Sterimol/B2: 3.96581	Sterimol/B3: 4.41322
Sterimol/B4: 6.98879	Sterimol/L: 15.2165

Surface and Volume Properties
Accessible surface: 580.878	Positive charged surface: 396.592	Negative charged surface: 184.286	Volume: 313.875
Hydrophobic surface: 350.47	Hydrophilic surface: 230.408

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.