MMsINC Database Search


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MMsINC code: MMs01534715

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O1CCCOc2c1cc1c(NC(=O)C1=O)c2

InChI:

InChI=1/C11H9NO4/c13-10-6-4-8-9(16-3-1-2-15-8)5-7(6)12-11(10)14/h4-5H,1-3H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9731 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -2.49209	SlogP: 0.9827	Reactive groups: 0

Topological Properties
Globularity: 0.0383743	Sterimol/B1: 2.31797	Sterimol/B2: 2.63072	Sterimol/B3: 3.04184
Sterimol/B4: 5.35747	Sterimol/L: 12.7267

Surface and Volume Properties
Accessible surface: 390.781	Positive charged surface: 254.517	Negative charged surface: 136.264	Volume: 187.5
Hydrophobic surface: 234.306	Hydrophilic surface: 156.475

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.