MMsINC Database Search


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MMsINC code: MMs02319217

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1C(OCCC1C)(CCc1ccccc1)C

InChI:

InChI=1/C14H20O2/c1-12-9-11-15-14(2,16-12)10-8-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3/t12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8342 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.96795	SlogP: 3.16077	Reactive groups: 0

Topological Properties
Globularity: 0.0795434	Sterimol/B1: 2.73744	Sterimol/B2: 3.04655	Sterimol/B3: 3.90287
Sterimol/B4: 4.7884	Sterimol/L: 14.5859

Surface and Volume Properties
Accessible surface: 457.763	Positive charged surface: 313.582	Negative charged surface: 144.181	Volume: 236.25
Hydrophobic surface: 412.862	Hydrophilic surface: 44.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.