MMsINC Database Search


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MMsINC code: MMs02485294

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

O1C2C(OC(=O)C=C2)C(O)C1c1ccccc1

InChI:

InChI=1/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7109 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -2.51021	SlogP: 1.0645	Reactive groups: 0

Topological Properties
Globularity: 0.108223	Sterimol/B1: 3.06919	Sterimol/B2: 3.23951	Sterimol/B3: 3.46768
Sterimol/B4: 4.75009	Sterimol/L: 13.1624

Surface and Volume Properties
Accessible surface: 420.856	Positive charged surface: 234.843	Negative charged surface: 186.013	Volume: 212.25
Hydrophobic surface: 287.739	Hydrophilic surface: 133.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.