MMsINC Database Search


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MMsINC code: MMs03202321

Type: Neutral
Formula: C₁₂H₉NO₄

SMILES:

O1c2c(OC1)cc1NC=C(C(=O)C)C(=O)c1c2

InChI:

InChI=1/C12H9NO4/c1-6(14)8-4-13-9-3-11-10(16-5-17-11)2-7(9)12(8)15/h2-4H,5H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9613 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -2.21106	SlogP: 1.4964	Reactive groups: 1

Topological Properties
Globularity: 0.0137375	Sterimol/B1: 2.51524	Sterimol/B2: 2.51976	Sterimol/B3: 2.68889
Sterimol/B4: 5.55612	Sterimol/L: 13.6796

Surface and Volume Properties
Accessible surface: 406.429	Positive charged surface: 251.469	Negative charged surface: 154.96	Volume: 200.375
Hydrophobic surface: 261.495	Hydrophilic surface: 144.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.