MMsINC Database Search


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MMsINC code: MMs02333890

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

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

InChI:

InChI=1/C10H10O4/c1-2-14-10(13)7-3-4-9(12)8(5-7)6-11/h3-6,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0587 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.73798	SlogP: 1.3814	Reactive groups: 1

Topological Properties
Globularity: 0.015182	Sterimol/B1: 2.39633	Sterimol/B2: 2.4136	Sterimol/B3: 3.76843
Sterimol/B4: 4.45701	Sterimol/L: 13.7187

Surface and Volume Properties
Accessible surface: 399.471	Positive charged surface: 257.991	Negative charged surface: 141.48	Volume: 179.625
Hydrophobic surface: 239.083	Hydrophilic surface: 160.388

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.