MMsINC Database Search


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MMsINC code: MMs02215115

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

Oc1cc(ccc1O)C(CC(C)(C)C)(C)C

InChI:

InChI=1/C14H22O2/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(16)8-10/h6-8,15-16H,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.256 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -4.74144	SlogP: 3.8116	Reactive groups: 0

Topological Properties
Globularity: 0.145513	Sterimol/B1: 1.969	Sterimol/B2: 3.77461	Sterimol/B3: 4.06216
Sterimol/B4: 5.42565	Sterimol/L: 12.8924

Surface and Volume Properties
Accessible surface: 434.308	Positive charged surface: 283.826	Negative charged surface: 150.483	Volume: 235.875
Hydrophobic surface: 263.827	Hydrophilic surface: 170.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.