MMsINC Database Search


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MMsINC code: MMs03018881

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1c(cccc1C)C(CCCCC)C

InChI:

InChI=1/C14H22O/c1-4-5-6-8-11(2)13-10-7-9-12(3)14(13)15/h7,9-11,15H,4-6,8H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8226 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.43519	SlogP: 4.38442	Reactive groups: 0

Topological Properties
Globularity: 0.100864	Sterimol/B1: 2.28683	Sterimol/B2: 3.53792	Sterimol/B3: 4.55806
Sterimol/B4: 5.12196	Sterimol/L: 15.1679

Surface and Volume Properties
Accessible surface: 477.43	Positive charged surface: 334.765	Negative charged surface: 142.665	Volume: 238.75
Hydrophobic surface: 399.197	Hydrophilic surface: 78.233

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.