MMsINC Database Search


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MMsINC code: MMs02664573

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

Oc1ccc(cc1C(=O)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.322 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.64747	SlogP: 1.7974	Reactive groups: 0

Topological Properties
Globularity: 0.0258313	Sterimol/B1: 2.38394	Sterimol/B2: 2.40703	Sterimol/B3: 3.43674
Sterimol/B4: 5.28182	Sterimol/L: 11.1163

Surface and Volume Properties
Accessible surface: 369.854	Positive charged surface: 205.371	Negative charged surface: 164.483	Volume: 171.25
Hydrophobic surface: 249.903	Hydrophilic surface: 119.951

Pharmacophoric Properties
Hydrogen bond donors: 1	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.