MMsINC Database Search


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MMsINC code: MMs00012784

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

OCC(CC)c1ccccc1

InChI:

InChI=1/C10H14O/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8806 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -1.93436	SlogP: 2.1725	Reactive groups: 0

Topological Properties
Globularity: 0.235018	Sterimol/B1: 2.49796	Sterimol/B2: 3.68539	Sterimol/B3: 3.86087
Sterimol/B4: 5.68501	Sterimol/L: 10.9777

Surface and Volume Properties
Accessible surface: 359.346	Positive charged surface: 241.075	Negative charged surface: 118.271	Volume: 169.375
Hydrophobic surface: 289.053	Hydrophilic surface: 70.293

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.