MMsINC Database Search


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MMsINC code: MMs00295077

Type: Neutral
Formula: C₁₅H₁₆N₂O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCC=C)=C2O)cc1OC

InChI:

InChI=1/C15H16N2O5/c1-4-5-16-14(19)12-13(18)8-6-10(21-2)11(22-3)7-9(8)17-15(12)20/h4,6-7H,1,5H2,2-3H3,(H,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7193 kcal/mol

Physical Properties
Molecular Weight: 304.302 g/mol	logS: -2.66842	SlogP: 1.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0453134	Sterimol/B1: 2.22849	Sterimol/B2: 3.59696	Sterimol/B3: 3.94489
Sterimol/B4: 8.1657	Sterimol/L: 16.7907

Surface and Volume Properties
Accessible surface: 548.597	Positive charged surface: 379.414	Negative charged surface: 169.184	Volume: 277.75
Hydrophobic surface: 333.845	Hydrophilic surface: 214.752

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.