MMsINC Database Search


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MMsINC code: MMs03240039

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O(C(=O)C(=O)C#Cc1ccccc1)CC

InChI:

InChI=1/C12H10O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4728 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.35341	SlogP: 1.17031	Reactive groups: 0

Topological Properties
Globularity: 0.00693124	Sterimol/B1: 2.37544	Sterimol/B2: 2.37651	Sterimol/B3: 3.97485
Sterimol/B4: 4.16006	Sterimol/L: 16.0585

Surface and Volume Properties
Accessible surface: 447.732	Positive charged surface: 237.715	Negative charged surface: 210.017	Volume: 199.25
Hydrophobic surface: 335.233	Hydrophilic surface: 112.499

Pharmacophoric Properties
Hydrogen bond donors: 0	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.