MMsINC Database Search


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MMsINC code: MMs02880572

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C(C)(C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.598 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.77638	SlogP: 3.22382	Reactive groups: 0

Topological Properties
Globularity: 0.094368	Sterimol/B1: 3.11501	Sterimol/B2: 3.59605	Sterimol/B3: 3.63642
Sterimol/B4: 4.62799	Sterimol/L: 12.3046

Surface and Volume Properties
Accessible surface: 398.071	Positive charged surface: 240.401	Negative charged surface: 157.67	Volume: 195.25
Hydrophobic surface: 320.522	Hydrophilic surface: 77.549

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.