MMsINC Database Search


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MMsINC code: MMs03031178

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccccc1CC(CCCC)CC

InChI:

InChI=1/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.111 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.78994	SlogP: 4.15107	Reactive groups: 0

Topological Properties
Globularity: 0.161463	Sterimol/B1: 2.87886	Sterimol/B2: 2.89233	Sterimol/B3: 4.3417
Sterimol/B4: 7.59832	Sterimol/L: 12.0807

Surface and Volume Properties
Accessible surface: 467.664	Positive charged surface: 326.197	Negative charged surface: 141.467	Volume: 239.25
Hydrophobic surface: 386.057	Hydrophilic surface: 81.607

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.