MMsINC Database Search


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MMsINC code: MMs00486126

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1cc2c(nc(cc2Nc2cc(C(O)=O)c(O)cc2)C)cc1

InChI:

InChI=1/C18H16N2O4/c1-10-7-16(13-9-12(24-2)4-5-15(13)19-10)20-11-3-6-17(21)14(8-11)18(22)23/h3-9,21H,1-2H3,(H,19,20)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.303 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.56496	SlogP: 3.69922	Reactive groups: 0

Topological Properties
Globularity: 0.0576459	Sterimol/B1: 2.20779	Sterimol/B2: 2.21951	Sterimol/B3: 4.65955
Sterimol/B4: 8.25801	Sterimol/L: 15.6601

Surface and Volume Properties
Accessible surface: 551.844	Positive charged surface: 358.816	Negative charged surface: 187.807	Volume: 298.625
Hydrophobic surface: 384.618	Hydrophilic surface: 167.226

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00486127
CHEMBLOCK-ZINC00033224