MMsINC Database Search


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MMsINC code: MMs02991930

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

OC(=O)c1cc(nc2c1cc1c(nc(cc1C(O)=O)C)c2)C

InChI:

InChI=1/C16H12N2O4/c1-7-3-11(15(19)20)9-5-10-12(16(21)22)4-8(2)18-14(10)6-13(9)17-7/h3-6H,1-2H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5003 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.12754	SlogP: 2.79624	Reactive groups: 0

Topological Properties
Globularity: 0.00807023	Sterimol/B1: 2.4329	Sterimol/B2: 2.51182	Sterimol/B3: 2.51375
Sterimol/B4: 7.35418	Sterimol/L: 14.1245

Surface and Volume Properties
Accessible surface: 499.925	Positive charged surface: 303.76	Negative charged surface: 184.981	Volume: 265.875
Hydrophobic surface: 301.601	Hydrophilic surface: 198.324

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02991931
PUBCHEM-ZINC03087982