MMsINC Database Search


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MMsINC code: MMs02244926

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C12H16O/c1-8(2)12(13)11-7-9(3)5-6-10(11)4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7858 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.04853	SlogP: 3.14214	Reactive groups: 0

Topological Properties
Globularity: 0.0950836	Sterimol/B1: 2.21633	Sterimol/B2: 3.03386	Sterimol/B3: 3.48518
Sterimol/B4: 7.50372	Sterimol/L: 11.1339

Surface and Volume Properties
Accessible surface: 401.92	Positive charged surface: 257.304	Negative charged surface: 144.616	Volume: 197.625
Hydrophobic surface: 347.043	Hydrophilic surface: 54.877

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.