MMsINC Database Search


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MMsINC code: MMs00021242

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OC(C(C)C)c1ccccc1

InChI:

InChI=1/C10H14O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0219 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -1.88665	SlogP: 2.4715	Reactive groups: 0

Topological Properties
Globularity: 0.140388	Sterimol/B1: 3.10902	Sterimol/B2: 3.24456	Sterimol/B3: 3.44527
Sterimol/B4: 3.77104	Sterimol/L: 11.0987

Surface and Volume Properties
Accessible surface: 356.458	Positive charged surface: 218.209	Negative charged surface: 138.249	Volume: 168.75
Hydrophobic surface: 282.15	Hydrophilic surface: 74.308

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

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.