MMsINC Database Search


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MMsINC code: MMs00491125

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

o1c(ccc1CO)C#Cc1ccccc1

InChI:

InChI=1/C13H10O2/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9816 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.73009	SlogP: 2.43811	Reactive groups: 0

Topological Properties
Globularity: 0.00925517	Sterimol/B1: 2.34483	Sterimol/B2: 2.80454	Sterimol/B3: 3.58383
Sterimol/B4: 4.44034	Sterimol/L: 15.3272

Surface and Volume Properties
Accessible surface: 449.396	Positive charged surface: 242.679	Negative charged surface: 206.717	Volume: 201.625
Hydrophobic surface: 371.971	Hydrophilic surface: 77.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.