MMsINC Database Search


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MMsINC code: MMs02230391

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O1CC\C(=C/c2cc(O)ccc2)\C1=O

InChI:

InChI=1/C11H10O3/c12-10-3-1-2-8(7-10)6-9-4-5-14-11(9)13/h1-3,6-7,12H,4-5H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8638 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -1.95083	SlogP: 1.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0498722	Sterimol/B1: 2.37973	Sterimol/B2: 3.00959	Sterimol/B3: 3.10966
Sterimol/B4: 5.32048	Sterimol/L: 11.3296

Surface and Volume Properties
Accessible surface: 381.306	Positive charged surface: 225.485	Negative charged surface: 155.822	Volume: 180
Hydrophobic surface: 260.268	Hydrophilic surface: 121.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.