MMsINC Database Search


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MMsINC code: MMs00502735

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)\C=N\NC(=O)C(O)c1ccccc1)C

InChI:

InChI=1/C17H16N2O4/c1-23-17(22)14-9-7-12(8-10-14)11-18-19-16(21)15(20)13-5-3-2-4-6-13/h2-11,15,20H,1H3,(H,19,21)/b18-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.344 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.71734	SlogP: 1.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0524043	Sterimol/B1: 3.407	Sterimol/B2: 3.50295	Sterimol/B3: 4.59017
Sterimol/B4: 5.20073	Sterimol/L: 17.9239

Surface and Volume Properties
Accessible surface: 582.713	Positive charged surface: 349.416	Negative charged surface: 233.297	Volume: 296.375
Hydrophobic surface: 434.28	Hydrophilic surface: 148.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.