MMsINC Database Search


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MMsINC code: MMs00066447

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1c2cc(O)ccc2C=C(C(OCC)=O)C1=O

InChI:

InChI=1/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2988 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.15402	SlogP: 1.2577	Reactive groups: 0

Topological Properties
Globularity: 0.0127313	Sterimol/B1: 2.40004	Sterimol/B2: 2.46425	Sterimol/B3: 3.14715
Sterimol/B4: 4.70948	Sterimol/L: 15.2225

Surface and Volume Properties
Accessible surface: 437.592	Positive charged surface: 264.035	Negative charged surface: 173.558	Volume: 207
Hydrophobic surface: 270.064	Hydrophilic surface: 167.528

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.