MMsINC Database Search


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MMsINC code: MMs00042189

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

o1c(ccc1C(OC)=O)C#Cc1ccccc1

InChI:

InChI=1/C14H10O3/c1-16-14(15)13-10-9-12(17-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0468 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -4.3408	SlogP: 2.46601	Reactive groups: 0

Topological Properties
Globularity: 0.00309959	Sterimol/B1: 2.37484	Sterimol/B2: 2.37526	Sterimol/B3: 2.574
Sterimol/B4: 6.32297	Sterimol/L: 16.1571

Surface and Volume Properties
Accessible surface: 481.492	Positive charged surface: 274.953	Negative charged surface: 206.539	Volume: 222
Hydrophobic surface: 424.27	Hydrophilic surface: 57.222

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.