MMsINC Database Search


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MMsINC code: MMs00020856

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9281 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -2.12013	SlogP: 1.3985	Reactive groups: 0

Topological Properties
Globularity: 0.0270374	Sterimol/B1: 2.89059	Sterimol/B2: 2.90253	Sterimol/B3: 3.35683
Sterimol/B4: 4.13682	Sterimol/L: 14.017

Surface and Volume Properties
Accessible surface: 409.695	Positive charged surface: 260.587	Negative charged surface: 149.109	Volume: 181.875
Hydrophobic surface: 324.476	Hydrophilic surface: 85.219

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.