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MMsINC code: MMs00500872

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

O=C1CC(CC(=O)C1C(C(=O)C)CC(O)=O)(C)C

InChI:

InChI=1/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,12H,4-6H2,1-3H3,(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8593 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -1.12756	SlogP: 1.2407	Reactive groups: 0

Topological Properties
Globularity: 0.204014	Sterimol/B1: 2.36275	Sterimol/B2: 3.52586	Sterimol/B3: 4.05079
Sterimol/B4: 6.49151	Sterimol/L: 11.7838

Surface and Volume Properties
Accessible surface: 438.678	Positive charged surface: 250.754	Negative charged surface: 187.924	Volume: 235.875
Hydrophobic surface: 233.457	Hydrophilic surface: 205.221

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00500874
CHEMBLOCK-ZINC00129270