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MMsINC code: MMs00072347

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

o1c(ccc1C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O

InChI:

InChI=1/C17H16N2O4/c1-10-6-7-15(23-10)16(20)19-14(17(21)22)8-11-9-18-13-5-3-2-4-12(11)13/h2-7,9,14,18H,8H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3367 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.71108	SlogP: 2.49499	Reactive groups: 0

Topological Properties
Globularity: 0.137827	Sterimol/B1: 2.93084	Sterimol/B2: 3.60619	Sterimol/B3: 5.29143
Sterimol/B4: 8.1339	Sterimol/L: 14.9047

Surface and Volume Properties
Accessible surface: 564.977	Positive charged surface: 315.018	Negative charged surface: 245.676	Volume: 290.875
Hydrophobic surface: 398.155	Hydrophilic surface: 166.822

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00072348
ASINEX-ZINC00085855