MMsINC Database Search


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MMsINC code: MMs03373660

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O=CC(Cc1ccc(cc1)CC(C)C)C

InChI:

InChI=1/C14H20O/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3937 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.55573	SlogP: 3.26254	Reactive groups: 1

Topological Properties
Globularity: 0.0730643	Sterimol/B1: 3.14405	Sterimol/B2: 3.50912	Sterimol/B3: 3.54388
Sterimol/B4: 3.78432	Sterimol/L: 14.8203

Surface and Volume Properties
Accessible surface: 447.054	Positive charged surface: 296.812	Negative charged surface: 150.242	Volume: 232.125
Hydrophobic surface: 335.75	Hydrophilic surface: 111.304

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.