MMsINC Database Search


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MMsINC code: MMs01528370

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

o1c2c(cccc2)c(COC)c1C(OC)=O

InChI:

InChI=1/C12H12O4/c1-14-7-9-8-5-3-4-6-10(8)16-11(9)12(13)15-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1951 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.48106	SlogP: 2.6322	Reactive groups: 0

Topological Properties
Globularity: 0.0384644	Sterimol/B1: 2.09597	Sterimol/B2: 2.46701	Sterimol/B3: 3.17532
Sterimol/B4: 8.38013	Sterimol/L: 12.427

Surface and Volume Properties
Accessible surface: 434.702	Positive charged surface: 316.809	Negative charged surface: 112.817	Volume: 206.875
Hydrophobic surface: 375.061	Hydrophilic surface: 59.641

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.