MMsINC Database Search


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MMsINC code: MMs00755135

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

o1c2c(c(C)c1C(OC)=O)C(=O)CC(C2)(C)C

InChI:

InChI=1/C13H16O4/c1-7-10-8(14)5-13(2,3)6-9(10)17-11(7)12(15)16-4/h5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1369 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -3.43448	SlogP: 2.52969	Reactive groups: 0

Topological Properties
Globularity: 0.0738621	Sterimol/B1: 2.19654	Sterimol/B2: 3.29055	Sterimol/B3: 3.49293
Sterimol/B4: 6.51751	Sterimol/L: 13.6419

Surface and Volume Properties
Accessible surface: 448.404	Positive charged surface: 312.408	Negative charged surface: 135.995	Volume: 227.625
Hydrophobic surface: 332.134	Hydrophilic surface: 116.27

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.