MMsINC Database Search


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MMsINC code: MMs03032604

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O(C(=O)c1ccccc1)C#CC

InChI:

InChI=1/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3003 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -2.66664	SlogP: 1.82421	Reactive groups: 0

Topological Properties
Globularity: 0.00671769	Sterimol/B1: 2.37465	Sterimol/B2: 2.37546	Sterimol/B3: 3.73963
Sterimol/B4: 3.79182	Sterimol/L: 13.5492

Surface and Volume Properties
Accessible surface: 381.049	Positive charged surface: 211.971	Negative charged surface: 169.079	Volume: 164.75
Hydrophobic surface: 320.378	Hydrophilic surface: 60.671

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.