MMsINC Database Search


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MMsINC code: MMs03546705

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O1CC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO/c1-2-4-9-7(3-1)8(5-11-9)10-6-12-10/h1-5,10-11H,6H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2488 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.93982	SlogP: 2.3347	Reactive groups: 1

Topological Properties
Globularity: 0.0586864	Sterimol/B1: 2.49627	Sterimol/B2: 2.89221	Sterimol/B3: 3.20342
Sterimol/B4: 5.96555	Sterimol/L: 10.8544

Surface and Volume Properties
Accessible surface: 351.363	Positive charged surface: 191.77	Negative charged surface: 154.873	Volume: 159.375
Hydrophobic surface: 281.678	Hydrophilic surface: 69.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.