MMsINC Database Search


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MMsINC code: MMs01282545

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

o1c(ccc1COc1ccccc1)C(OC)=O

InChI:

InChI=1/C13H12O4/c1-15-13(14)12-8-7-11(17-12)9-16-10-5-3-2-4-6-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1903 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.48938	SlogP: 2.9116	Reactive groups: 0

Topological Properties
Globularity: 0.0639061	Sterimol/B1: 2.48533	Sterimol/B2: 3.23199	Sterimol/B3: 4.06965
Sterimol/B4: 6.22037	Sterimol/L: 15.7868

Surface and Volume Properties
Accessible surface: 479.767	Positive charged surface: 292.099	Negative charged surface: 187.668	Volume: 221.375
Hydrophobic surface: 409.04	Hydrophilic surface: 70.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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.