MMsINC Database Search


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MMsINC code: MMs02290866

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(OCC#C)=O

InChI:

InChI=1/C12H10O4/c1-3-8-15-12(14)10-4-6-11(7-5-10)16-9(2)13/h1,4-7H,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3043 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.03878	SlogP: 1.40191	Reactive groups: 0

Topological Properties
Globularity: 0.0213176	Sterimol/B1: 2.90337	Sterimol/B2: 2.91903	Sterimol/B3: 3.405
Sterimol/B4: 4.86849	Sterimol/L: 15.5948

Surface and Volume Properties
Accessible surface: 457.632	Positive charged surface: 230.886	Negative charged surface: 226.746	Volume: 208.875
Hydrophobic surface: 345.257	Hydrophilic surface: 112.375

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.