MMsINC Database Search


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MMsINC code: MMs02657930

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

Oc1ccc2c(c1N)C(=O)CC2

InChI:

InChI=1/C9H9NO2/c10-9-7(12)4-2-5-1-3-6(11)8(5)9/h2,4,12H,1,3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6654 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.11451	SlogP: 1.10327	Reactive groups: 0

Topological Properties
Globularity: 0.0385395	Sterimol/B1: 2.27902	Sterimol/B2: 2.50062	Sterimol/B3: 2.50555
Sterimol/B4: 6.26951	Sterimol/L: 9.89581

Surface and Volume Properties
Accessible surface: 332.242	Positive charged surface: 217.449	Negative charged surface: 114.793	Volume: 152.25
Hydrophobic surface: 200.327	Hydrophilic surface: 131.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.