MMsINC Database Search


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MMsINC code: MMs03232723

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O(C(Cc1ccccc1)C(C)C)C(C)C

InChI:

InChI=1/C14H22O/c1-11(2)14(15-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.75 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -2.94772	SlogP: 3.67867	Reactive groups: 0

Topological Properties
Globularity: 0.237833	Sterimol/B1: 2.73349	Sterimol/B2: 3.99218	Sterimol/B3: 4.34694
Sterimol/B4: 4.87752	Sterimol/L: 12.3915

Surface and Volume Properties
Accessible surface: 438.661	Positive charged surface: 291.853	Negative charged surface: 146.808	Volume: 239.875
Hydrophobic surface: 366.711	Hydrophilic surface: 71.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.