MMsINC Database Search


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MMsINC code: MMs02855798

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

OC(CCc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C14H22O/c1-11(15)5-6-12-7-9-13(10-8-12)14(2,3)4/h7-11,15H,5-6H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7541 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.76593	SlogP: 3.29747	Reactive groups: 0

Topological Properties
Globularity: 0.084708	Sterimol/B1: 2.57103	Sterimol/B2: 3.06745	Sterimol/B3: 4.15325
Sterimol/B4: 4.48581	Sterimol/L: 14.6271

Surface and Volume Properties
Accessible surface: 468.95	Positive charged surface: 321.874	Negative charged surface: 147.076	Volume: 239.375
Hydrophobic surface: 352.343	Hydrophilic surface: 116.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.