MMsINC Database Search


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MMsINC code: MMs03668530

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

o1cc(c2c1cccc2)C(C)(C)C

InChI:

InChI=1/C12H14O/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4123 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -4.53634	SlogP: 3.7303	Reactive groups: 0

Topological Properties
Globularity: 0.125936	Sterimol/B1: 3.35951	Sterimol/B2: 3.61754	Sterimol/B3: 3.63073
Sterimol/B4: 4.58075	Sterimol/L: 11.5587

Surface and Volume Properties
Accessible surface: 377.913	Positive charged surface: 215.444	Negative charged surface: 158.751	Volume: 190.625
Hydrophobic surface: 311.795	Hydrophilic surface: 66.118

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