MMsINC Database Search


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MMsINC code: MMs01249405

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(CC#C)c1ccccc1C(=O)N

InChI:

InChI=1/C10H9NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h1,3-6H,7H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5822 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.60603	SlogP: 0.797508	Reactive groups: 0

Topological Properties
Globularity: 0.0111632	Sterimol/B1: 2.37148	Sterimol/B2: 2.37862	Sterimol/B3: 3.97424
Sterimol/B4: 5.83817	Sterimol/L: 11.8188

Surface and Volume Properties
Accessible surface: 386.287	Positive charged surface: 198.761	Negative charged surface: 187.526	Volume: 172.375
Hydrophobic surface: 257.584	Hydrophilic surface: 128.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.