MMsINC Database Search


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MMsINC code: MMs02268248

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C)C1=CC(=O)C(=O)c2c1nc(cc2)C

InChI:

InChI=1/C11H9NO3/c1-6-3-4-7-10(12-6)9(15-2)5-8(13)11(7)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1796 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -1.94394	SlogP: 1.14272	Reactive groups: 1

Topological Properties
Globularity: 0.0191201	Sterimol/B1: 2.37546	Sterimol/B2: 2.51203	Sterimol/B3: 2.85362
Sterimol/B4: 7.03806	Sterimol/L: 10.7543

Surface and Volume Properties
Accessible surface: 392.954	Positive charged surface: 240.126	Negative charged surface: 152.828	Volume: 185.25
Hydrophobic surface: 278.364	Hydrophilic surface: 114.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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.