MMsINC Database Search


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MMsINC code: MMs03458633

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C(CCc1ccccc1)(CC)C)C(=O)C

InChI:

InChI=1/C14H20O2/c1-4-14(3,16-12(2)15)11-10-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2407 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.8934	SlogP: 3.35097	Reactive groups: 0

Topological Properties
Globularity: 0.179316	Sterimol/B1: 2.23925	Sterimol/B2: 3.2295	Sterimol/B3: 5.13196
Sterimol/B4: 6.02467	Sterimol/L: 13.5497

Surface and Volume Properties
Accessible surface: 469.505	Positive charged surface: 290.078	Negative charged surface: 179.427	Volume: 240.25
Hydrophobic surface: 412.579	Hydrophilic surface: 56.926

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.