MMsINC Database Search


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MMsINC code: MMs00499616

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C(C(C)(C)C(=O)C(C)(C)C1=O)c1occc1

InChI:

InChI=1/C13H16O4/c1-12(2)9(8-6-5-7-16-8)17-11(15)13(3,4)10(12)14/h5-7,9H,1-4H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0459 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.56929	SlogP: 2.5945	Reactive groups: 0

Topological Properties
Globularity: 0.2106	Sterimol/B1: 2.65788	Sterimol/B2: 2.78125	Sterimol/B3: 4.78825
Sterimol/B4: 6.33697	Sterimol/L: 11.4471

Surface and Volume Properties
Accessible surface: 408.306	Positive charged surface: 229.33	Negative charged surface: 178.976	Volume: 226.5
Hydrophobic surface: 281.374	Hydrophilic surface: 126.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.