MMsINC Database Search


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MMsINC code: MMs02218830

Type: Neutral
Formula: C₁₂H₈O

SMILES:

O=C(C#CC#CC)c1ccccc1

InChI:

InChI=1/C12H8O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h4,6-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3005 kcal/mol

Physical Properties
Molecular Weight: 168.195 g/mol	logS: -3.86708	SlogP: 1.89602	Reactive groups: 0

Topological Properties
Globularity: 0.0054796	Sterimol/B1: 2.37482	Sterimol/B2: 2.37529	Sterimol/B3: 3.78026
Sterimol/B4: 4.97448	Sterimol/L: 14.4145

Surface and Volume Properties
Accessible surface: 416.113	Positive charged surface: 170.417	Negative charged surface: 194.584	Volume: 183
Hydrophobic surface: 348.25	Hydrophilic surface: 67.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.