MMsINC Database Search


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MMsINC code: MMs02391651

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=C(\C=C/C1C(CCC=C1C)(C)C)CC

InChI:

InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0733 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.94808	SlogP: 3.9042	Reactive groups: 1

Topological Properties
Globularity: 0.187214	Sterimol/B1: 2.79567	Sterimol/B2: 4.2956	Sterimol/B3: 4.62743
Sterimol/B4: 5.11523	Sterimol/L: 12.7241

Surface and Volume Properties
Accessible surface: 437.253	Positive charged surface: 315.719	Negative charged surface: 121.534	Volume: 232
Hydrophobic surface: 366.714	Hydrophilic surface: 70.539

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.