MMsINC Database Search


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MMsINC code: MMs03507324

Type: Neutral
Formula: C₁₃H₂₂O

SMILES:

O=C(C(C)(C)C)C1CCC(=CC1C)C

InChI:

InChI=1/C13H22O/c1-9-6-7-11(10(2)8-9)12(14)13(3,4)5/h8,10-11H,6-7H2,1-5H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7951 kcal/mol

Physical Properties
Molecular Weight: 194.318 g/mol	logS: -2.07038	SlogP: 3.594	Reactive groups: 0

Topological Properties
Globularity: 0.134217	Sterimol/B1: 2.29277	Sterimol/B2: 3.33168	Sterimol/B3: 3.63885
Sterimol/B4: 6.36041	Sterimol/L: 12.4429

Surface and Volume Properties
Accessible surface: 416.348	Positive charged surface: 287.125	Negative charged surface: 129.222	Volume: 223.375
Hydrophobic surface: 321.51	Hydrophilic surface: 94.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.