MMsINC Database Search


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MMsINC code: MMs02477428

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O=C1CC(CC(=C1)CC(=O)C(OCC)=O)(C)C

InChI:

InChI=1/C13H18O4/c1-4-17-12(16)11(15)6-9-5-10(14)8-13(2,3)7-9/h5H,4,6-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7387 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.84429	SlogP: 1.8242	Reactive groups: 1

Topological Properties
Globularity: 0.0920872	Sterimol/B1: 2.87171	Sterimol/B2: 3.35757	Sterimol/B3: 4.01725
Sterimol/B4: 5.09094	Sterimol/L: 14.5284

Surface and Volume Properties
Accessible surface: 470.663	Positive charged surface: 311.032	Negative charged surface: 159.631	Volume: 236.875
Hydrophobic surface: 306.761	Hydrophilic surface: 163.902

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