MMsINC Database Search


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MMsINC code: MMs00073123

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

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

InChI:

InChI=1/C13H16O4/c1-7-8(4-11(15)16)12-9(14)5-13(2,3)6-10(12)17-7/h4-6H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9993 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -3.08362	SlogP: 2.37016	Reactive groups: 0

Topological Properties
Globularity: 0.118481	Sterimol/B1: 2.26676	Sterimol/B2: 3.3119	Sterimol/B3: 3.42885
Sterimol/B4: 6.37936	Sterimol/L: 12.1949

Surface and Volume Properties
Accessible surface: 437.459	Positive charged surface: 274.957	Negative charged surface: 162.502	Volume: 224.375
Hydrophobic surface: 274.336	Hydrophilic surface: 163.123

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00073124
ASINEX-ZINC00089632