MMsINC Database Search


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MMsINC code: MMs02347221

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

O=C1CCCCC1(C)c1ccc(cc1)C(C)C

InChI:

InChI=1/C16H22O/c1-12(2)13-7-9-14(10-8-13)16(3)11-5-4-6-15(16)17/h7-10,12H,4-6,11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1069 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -4.28147	SlogP: 4.2108	Reactive groups: 0

Topological Properties
Globularity: 0.115409	Sterimol/B1: 2.84888	Sterimol/B2: 3.40614	Sterimol/B3: 4.22585
Sterimol/B4: 4.8573	Sterimol/L: 14.0576

Surface and Volume Properties
Accessible surface: 468.33	Positive charged surface: 314.088	Negative charged surface: 154.242	Volume: 252.625
Hydrophobic surface: 381.944	Hydrophilic surface: 86.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.