MMsINC Database Search


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MMsINC code: MMs02999274

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(C(C)c1ccccc1)C

InChI:

InChI=1/C10H14O/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.241 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -1.74635	SlogP: 2.1709	Reactive groups: 0

Topological Properties
Globularity: 0.267404	Sterimol/B1: 2.02632	Sterimol/B2: 3.09778	Sterimol/B3: 4.25228
Sterimol/B4: 5.77015	Sterimol/L: 10.8143

Surface and Volume Properties
Accessible surface: 357.394	Positive charged surface: 230.019	Negative charged surface: 127.375	Volume: 170.375
Hydrophobic surface: 275.336	Hydrophilic surface: 82.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.