MMsINC Database Search


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MMsINC code: MMs03129515

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C1CCc2c(cccc2)C1(C)C

InChI:

InChI=1/C12H14O/c1-12(2)10-6-4-3-5-9(10)7-8-11(12)13/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0141 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.22059	SlogP: 2.47947	Reactive groups: 0

Topological Properties
Globularity: 0.222122	Sterimol/B1: 2.46536	Sterimol/B2: 2.4719	Sterimol/B3: 4.64191
Sterimol/B4: 5.98442	Sterimol/L: 10.1153

Surface and Volume Properties
Accessible surface: 365.274	Positive charged surface: 219.829	Negative charged surface: 145.445	Volume: 186.75
Hydrophobic surface: 297.473	Hydrophilic surface: 67.801

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.