MMsINC Database Search


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MMsINC code: MMs00267329

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O=C1c2c(N(CC(OC)=O)C1=O)cccc2

InChI:

InChI=1/C11H9NO4/c1-16-9(13)6-12-8-5-3-2-4-7(8)10(14)11(12)15/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5424 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -2.3429	SlogP: 0.3889	Reactive groups: 1

Topological Properties
Globularity: 0.0923086	Sterimol/B1: 2.14174	Sterimol/B2: 3.81456	Sterimol/B3: 4.04785
Sterimol/B4: 5.56749	Sterimol/L: 12.6246

Surface and Volume Properties
Accessible surface: 411.751	Positive charged surface: 246.416	Negative charged surface: 165.336	Volume: 195.375
Hydrophobic surface: 275.102	Hydrophilic surface: 136.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.