MMsINC Database Search


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MMsINC code: MMs00767470

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O=C1N(C\C=C\C(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H11NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-8H,9H2,(H,18,19)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.715 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.31427	SlogP: 2.0766	Reactive groups: 0

Topological Properties
Globularity: 0.0799874	Sterimol/B1: 2.73676	Sterimol/B2: 3.24749	Sterimol/B3: 4.01123
Sterimol/B4: 7.23075	Sterimol/L: 14.4634

Surface and Volume Properties
Accessible surface: 481.922	Positive charged surface: 252.493	Negative charged surface: 218.358	Volume: 251.5
Hydrophobic surface: 301.893	Hydrophilic surface: 180.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00767471
CHEMBRIDGE-ZINC04280219