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MMsINC code: MMs02178669

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O=C1C2(CCC(C2(C)C)C1C(=O)C)C

InChI:

InChI=1/C12H18O2/c1-7(13)9-8-5-6-12(4,10(9)14)11(8,2)3/h8-9H,5-6H2,1-4H3/t8-,9+,12+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9434 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -2.29854	SlogP: 2.2168	Reactive groups: 0

Topological Properties
Globularity: 0.357157	Sterimol/B1: 3.98097	Sterimol/B2: 4.02633	Sterimol/B3: 4.13638
Sterimol/B4: 4.18877	Sterimol/L: 10.4391

Surface and Volume Properties
Accessible surface: 384.62	Positive charged surface: 244.154	Negative charged surface: 140.466	Volume: 203.875
Hydrophobic surface: 280.842	Hydrophilic surface: 103.778

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

MMs02178671
MDPI-ZINC03845359