MMsINC Database Search


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MMsINC code: MMs02260691

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccccc1C(CCCCCC)C

InChI:

InChI=1/C14H22O/c1-3-4-5-6-9-12(2)13-10-7-8-11-14(13)15/h7-8,10-12,15H,3-6,9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8003 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.78994	SlogP: 4.4661	Reactive groups: 0

Topological Properties
Globularity: 0.0808708	Sterimol/B1: 3.08822	Sterimol/B2: 4.03395	Sterimol/B3: 4.05772
Sterimol/B4: 4.11766	Sterimol/L: 15.929

Surface and Volume Properties
Accessible surface: 482.098	Positive charged surface: 339.405	Negative charged surface: 142.693	Volume: 238.625
Hydrophobic surface: 397.321	Hydrophilic surface: 84.777

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.