MMsINC Database Search


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MMsINC code: MMs02268249

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O(C)C1=CC(=O)C(=O)c2c1nccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6174 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.10447	SlogP: 1.14272	Reactive groups: 1

Topological Properties
Globularity: 0.0182181	Sterimol/B1: 2.37358	Sterimol/B2: 2.50693	Sterimol/B3: 4.18283
Sterimol/B4: 5.783	Sterimol/L: 11.7919

Surface and Volume Properties
Accessible surface: 380.587	Positive charged surface: 252.708	Negative charged surface: 127.879	Volume: 183.25
Hydrophobic surface: 273.503	Hydrophilic surface: 107.084

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.