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MMsINC code: MMs02451624

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O=C1C=C(CC(C)(C)C1CCC(O)=O)C

InChI:

InChI=1/C12H18O3/c1-8-6-10(13)9(4-5-11(14)15)12(2,3)7-8/h6,9H,4-5,7H2,1-3H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5237 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -2.17054	SlogP: 2.4127	Reactive groups: 1

Topological Properties
Globularity: 0.253704	Sterimol/B1: 2.32848	Sterimol/B2: 2.70624	Sterimol/B3: 5.16597
Sterimol/B4: 7.03628	Sterimol/L: 11.8803

Surface and Volume Properties
Accessible surface: 419.16	Positive charged surface: 264.85	Negative charged surface: 154.31	Volume: 215.375
Hydrophobic surface: 255.602	Hydrophilic surface: 163.558

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

MMs02451625
NCID-ZINC05328568