MMsINC Database Search


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MMsINC code: MMs01595646

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1nc(C)c(C(OCC(=O)c2c3c([nH]c2C)cccc3)=O)c1C

InChI:

InChI=1/C17H16N2O4/c1-9-16(12-6-4-5-7-13(12)18-9)14(20)8-22-17(21)15-10(2)19-23-11(15)3/h4-7,18H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8346 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.74228	SlogP: 3.12086	Reactive groups: 0

Topological Properties
Globularity: 0.0295141	Sterimol/B1: 2.24281	Sterimol/B2: 3.51188	Sterimol/B3: 3.7215
Sterimol/B4: 8.28872	Sterimol/L: 15.8636

Surface and Volume Properties
Accessible surface: 571.816	Positive charged surface: 296.453	Negative charged surface: 270.543	Volume: 291.25
Hydrophobic surface: 456.673	Hydrophilic surface: 115.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.