MMsINC Database Search


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MMsINC code: MMs03248031

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O=C(C(C(C)C)C(C)C)c1ccccc1

InChI:

InChI=1/C14H20O/c1-10(2)13(11(3)4)14(15)12-8-6-5-7-9-12/h5-11,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8904 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -4.16157	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.223795	Sterimol/B1: 2.54775	Sterimol/B2: 3.4305	Sterimol/B3: 4.01102
Sterimol/B4: 6.64716	Sterimol/L: 12.4061

Surface and Volume Properties
Accessible surface: 428.021	Positive charged surface: 263.482	Negative charged surface: 164.539	Volume: 229.125
Hydrophobic surface: 341.832	Hydrophilic surface: 86.189

Pharmacophoric Properties
Hydrogen bond donors: 0	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.