MMsINC Database Search


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MMsINC code: MMs02219041

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O(C(C)c1ccccc1)CC

InChI:

InChI=1/C10H14O/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6434 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.1555	SlogP: 2.8796	Reactive groups: 0

Topological Properties
Globularity: 0.141823	Sterimol/B1: 2.63707	Sterimol/B2: 2.70627	Sterimol/B3: 3.95645
Sterimol/B4: 5.18391	Sterimol/L: 12.0245

Surface and Volume Properties
Accessible surface: 381.34	Positive charged surface: 250.411	Negative charged surface: 130.929	Volume: 173
Hydrophobic surface: 335.451	Hydrophilic surface: 45.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.