MMsINC Database Search


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MMsINC code: MMs00010615

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1817 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -2.05067	SlogP: 1.8145	Reactive groups: 0

Topological Properties
Globularity: 0.031132	Sterimol/B1: 2.81172	Sterimol/B2: 2.91886	Sterimol/B3: 3.1907
Sterimol/B4: 4.44247	Sterimol/L: 13.0439

Surface and Volume Properties
Accessible surface: 380.823	Positive charged surface: 210.317	Negative charged surface: 170.506	Volume: 171.75
Hydrophobic surface: 297.43	Hydrophilic surface: 83.393

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.