MMsINC Database Search


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MMsINC code: MMs02327885

Type: Neutral
Formula: C₁₆H₂₄O

SMILES:

Oc1ccc(cc1)C(C)(C)C1CCC(CC1)C

InChI:

InChI=1/C16H24O/c1-12-4-6-13(7-5-12)16(2,3)14-8-10-15(17)11-9-14/h8-13,17H,4-7H2,1-3H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2044 kcal/mol

Physical Properties
Molecular Weight: 232.367 g/mol	logS: -6.03179	SlogP: 4.4961	Reactive groups: 0

Topological Properties
Globularity: 0.153711	Sterimol/B1: 2.31335	Sterimol/B2: 3.86455	Sterimol/B3: 4.70324
Sterimol/B4: 4.79228	Sterimol/L: 13.2887

Surface and Volume Properties
Accessible surface: 451.482	Positive charged surface: 309.911	Negative charged surface: 141.57	Volume: 255.25
Hydrophobic surface: 351.711	Hydrophilic surface: 99.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.