MMsINC Database Search


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MMsINC code: MMs02382929

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(C(=O)C)C1CC2C(C)(C)C1(CC2=O)C

InChI:

InChI=1/C12H18O3/c1-7(13)15-10-5-8-9(14)6-12(10,4)11(8,2)3/h8,10H,5-6H2,1-4H3/t8-,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8982 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.98558	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.316478	Sterimol/B1: 3.50537	Sterimol/B2: 3.80945	Sterimol/B3: 4.29493
Sterimol/B4: 4.56607	Sterimol/L: 11.3064

Surface and Volume Properties
Accessible surface: 404.31	Positive charged surface: 252.406	Negative charged surface: 151.903	Volume: 211.25
Hydrophobic surface: 283.088	Hydrophilic surface: 121.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.