MMsINC Database Search


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MMsINC code: MMs00634224

Type: Neutral
Formula: C₁₁H₁₀O₄

SMILES:

O1c2c(C(C)=C(C)C1=O)c(O)cc(O)c2

InChI:

InChI=1/C11H10O4/c1-5-6(2)11(14)15-9-4-7(12)3-8(13)10(5)9/h3-4,12-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0973 kcal/mol

Physical Properties
Molecular Weight: 206.197 g/mol	logS: -2.39445	SlogP: 1.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0270111	Sterimol/B1: 2.38867	Sterimol/B2: 2.39701	Sterimol/B3: 2.48186
Sterimol/B4: 6.47331	Sterimol/L: 11.5453

Surface and Volume Properties
Accessible surface: 372.517	Positive charged surface: 222.075	Negative charged surface: 150.442	Volume: 182.875
Hydrophobic surface: 228.325	Hydrophilic surface: 144.192

Pharmacophoric Properties
Hydrogen bond donors: 2	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.