MMsINC Database Search


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MMsINC code: MMs01706840

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1nc(cc1C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O)C

InChI:

InChI=1/C17H16N2O4/c1-9-8-14(23-19-9)17(21)22-11(3)16(20)15-10(2)18-13-7-5-4-6-12(13)15/h4-8,11,18H,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1833 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.90902	SlogP: 3.20094	Reactive groups: 0

Topological Properties
Globularity: 0.0358208	Sterimol/B1: 3.489	Sterimol/B2: 3.62165	Sterimol/B3: 4.48932
Sterimol/B4: 5.25984	Sterimol/L: 18.0034

Surface and Volume Properties
Accessible surface: 567.549	Positive charged surface: 293.81	Negative charged surface: 270.117	Volume: 290.5
Hydrophobic surface: 429.602	Hydrophilic surface: 137.947

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