MMsINC Database Search


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MMsINC code: MMs03380550

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=C(\C=C\C1CC(=CC(C)C1C)C)CC

InChI:

InChI=1/C14H22O/c1-5-14(15)7-6-13-9-10(2)8-11(3)12(13)4/h6-8,11-13H,5,9H2,1-4H3/b7-6+/t11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5613 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.62823	SlogP: 3.7601	Reactive groups: 1

Topological Properties
Globularity: 0.0897031	Sterimol/B1: 3.2556	Sterimol/B2: 3.39019	Sterimol/B3: 4.28133
Sterimol/B4: 4.91293	Sterimol/L: 14.0497

Surface and Volume Properties
Accessible surface: 462.462	Positive charged surface: 330.795	Negative charged surface: 131.667	Volume: 238
Hydrophobic surface: 361.384	Hydrophilic surface: 101.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.