MMsINC Database Search


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MMsINC code: MMs02250543

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(C)(C)c1cc(ccc1)C

InChI:

InChI=1/C10H14O/c1-8-5-4-6-9(7-8)10(2,3)11/h4-7,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9931 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.28424	SlogP: 2.53392	Reactive groups: 0

Topological Properties
Globularity: 0.125719	Sterimol/B1: 2.59527	Sterimol/B2: 3.19081	Sterimol/B3: 3.4094
Sterimol/B4: 5.6148	Sterimol/L: 10.6828

Surface and Volume Properties
Accessible surface: 360.708	Positive charged surface: 220.011	Negative charged surface: 140.697	Volume: 168.75
Hydrophobic surface: 288.841	Hydrophilic surface: 71.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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.