MMsINC Database Search


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MMsINC code: MMs03219796

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

Oc1c(C(=O)C)c(O)ccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7159 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.28552	SlogP: 1.503	Reactive groups: 0

Topological Properties
Globularity: 0.0614958	Sterimol/B1: 2.92367	Sterimol/B2: 3.52263	Sterimol/B3: 3.53715
Sterimol/B4: 4.9448	Sterimol/L: 11.8058

Surface and Volume Properties
Accessible surface: 375.981	Positive charged surface: 217.558	Negative charged surface: 158.422	Volume: 177.625
Hydrophobic surface: 227.548	Hydrophilic surface: 148.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.