MMsINC Database Search


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MMsINC code: MMs02898777

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

o1c(ccc1C(OC)=O)C=C(C(=O)C)C(=O)C

InChI:

InChI=1/C12H12O5/c1-7(13)10(8(2)14)6-9-4-5-11(17-9)12(15)16-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3088 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.83749	SlogP: 1.6276	Reactive groups: 1

Topological Properties
Globularity: 0.0345946	Sterimol/B1: 2.4344	Sterimol/B2: 2.57337	Sterimol/B3: 3.81771
Sterimol/B4: 7.24984	Sterimol/L: 12.9253

Surface and Volume Properties
Accessible surface: 451.14	Positive charged surface: 274.613	Negative charged surface: 176.527	Volume: 221
Hydrophobic surface: 341.171	Hydrophilic surface: 109.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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.