MMsINC Database Search


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MMsINC code: MMs03248067

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

OC(Cc1ccccc1)(C(C)C)C(C)C

InChI:

InChI=1/C14H22O/c1-11(2)14(15,12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,15H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.268 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -2.67887	SlogP: 3.27217	Reactive groups: 0

Topological Properties
Globularity: 0.236014	Sterimol/B1: 2.26214	Sterimol/B2: 2.60474	Sterimol/B3: 4.73146
Sterimol/B4: 4.7768	Sterimol/L: 12.284

Surface and Volume Properties
Accessible surface: 406.655	Positive charged surface: 266.277	Negative charged surface: 140.379	Volume: 230.875
Hydrophobic surface: 323.992	Hydrophilic surface: 82.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.