MMsINC Database Search


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MMsINC code: MMs02598915

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

OC(=O)c1cnc2c(cc(cc2)C(O)=O)c1Nc1ccccc1C

InChI:

InChI=1/C18H14N2O4/c1-10-4-2-3-5-14(10)20-16-12-8-11(17(21)22)6-7-15(12)19-9-13(16)18(23)24/h2-9H,1H3,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6115 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -3.69301	SlogP: 3.68322	Reactive groups: 0

Topological Properties
Globularity: 0.19594	Sterimol/B1: 2.13161	Sterimol/B2: 3.77498	Sterimol/B3: 6.58684
Sterimol/B4: 7.3422	Sterimol/L: 12.1509

Surface and Volume Properties
Accessible surface: 528.886	Positive charged surface: 314.167	Negative charged surface: 212.37	Volume: 293.25
Hydrophobic surface: 327.876	Hydrophilic surface: 201.01

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02598916
OTAVA-ZINC05510777