MMsINC Database Search


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MMsINC code: MMs02333336

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(C(=O)C)c1ccc(OC)cc1C=O

InChI:

InChI=1/C10H10O4/c1-7(12)14-10-4-3-9(13-2)5-8(10)6-11/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3573 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.79489	SlogP: 1.433	Reactive groups: 1

Topological Properties
Globularity: 0.0362793	Sterimol/B1: 2.73628	Sterimol/B2: 2.74546	Sterimol/B3: 3.04566
Sterimol/B4: 6.10088	Sterimol/L: 13.0121

Surface and Volume Properties
Accessible surface: 391.973	Positive charged surface: 249.092	Negative charged surface: 142.88	Volume: 180.625
Hydrophobic surface: 287.124	Hydrophilic surface: 104.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.