MMsINC Database Search


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MMsINC code: MMs00494437

Type: Neutral
Formula: C₁₃H₁₂O₄

SMILES:

o1c2c(cc(OC(=O)C)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C13H12O4/c1-7(14)13-8(2)16-12-5-4-10(6-11(12)13)17-9(3)15/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.083 kcal/mol

Physical Properties
Molecular Weight: 232.235 g/mol	logS: -3.80939	SlogP: 2.86912	Reactive groups: 0

Topological Properties
Globularity: 0.0550994	Sterimol/B1: 2.66265	Sterimol/B2: 3.68412	Sterimol/B3: 4.18108
Sterimol/B4: 5.54495	Sterimol/L: 13.4484

Surface and Volume Properties
Accessible surface: 454.199	Positive charged surface: 248.472	Negative charged surface: 201.04	Volume: 216.875
Hydrophobic surface: 363.541	Hydrophilic surface: 90.658

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.