MMsINC Database Search


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MMsINC code: MMs03321843

Type: Neutral
Formula: C₁₂H₁₀O₂

SMILES:

OC(C#CC#CCO)c1ccccc1

InChI:

InChI=1/C12H10O2/c13-10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,12-14H,10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4677 kcal/mol

Physical Properties
Molecular Weight: 186.21 g/mol	logS: -2.80984	SlogP: 0.814616	Reactive groups: 0

Topological Properties
Globularity: 0.0970353	Sterimol/B1: 2.2662	Sterimol/B2: 3.56008	Sterimol/B3: 4.03017
Sterimol/B4: 5.90789	Sterimol/L: 14.4147

Surface and Volume Properties
Accessible surface: 435.854	Positive charged surface: 221.493	Negative charged surface: 164.641	Volume: 192.875
Hydrophobic surface: 291.227	Hydrophilic surface: 144.627

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