MMsINC Database Search


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MMsINC code: MMs02255549

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O1C(C)C(OC1c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C14H20O2/c1-9(2)12-5-7-13(8-6-12)14-15-10(3)11(4)16-14/h5-11,14H,1-4H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4767 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.83207	SlogP: 3.7279	Reactive groups: 0

Topological Properties
Globularity: 0.0912396	Sterimol/B1: 2.34748	Sterimol/B2: 2.83277	Sterimol/B3: 4.45423
Sterimol/B4: 5.92942	Sterimol/L: 14.2492

Surface and Volume Properties
Accessible surface: 474.366	Positive charged surface: 324.668	Negative charged surface: 149.698	Volume: 239.375
Hydrophobic surface: 373.609	Hydrophilic surface: 100.757

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.