MMsINC Database Search


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MMsINC code: MMs02391758

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=C(\C(=C/C=1C(CCCC=1C)(C)C)\C)C

InChI:

InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5132 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.89829	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.26713	Sterimol/B1: 2.15362	Sterimol/B2: 2.69056	Sterimol/B3: 5.26821
Sterimol/B4: 6.0416	Sterimol/L: 10.7503

Surface and Volume Properties
Accessible surface: 421.849	Positive charged surface: 297.467	Negative charged surface: 124.382	Volume: 231.5
Hydrophobic surface: 378.556	Hydrophilic surface: 43.293

Pharmacophoric Properties
Hydrogen bond donors: 0	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.