MMsINC Database Search


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MMsINC code: MMs02316452

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

OC(CCCCCC)(C)c1ccccc1

InChI:

InChI=1/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7553 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.07297	SlogP: 4.176	Reactive groups: 0

Topological Properties
Globularity: 0.0591855	Sterimol/B1: 3.12249	Sterimol/B2: 3.77009	Sterimol/B3: 3.89754
Sterimol/B4: 4.19044	Sterimol/L: 15.935

Surface and Volume Properties
Accessible surface: 475.626	Positive charged surface: 324.282	Negative charged surface: 151.344	Volume: 238.875
Hydrophobic surface: 402.29	Hydrophilic surface: 73.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.