MMsINC Database Search


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MMsINC code: MMs03278627

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

OC(CC)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H20O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9,12,14H,5H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2427 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.70446	SlogP: 3.523	Reactive groups: 0

Topological Properties
Globularity: 0.0923049	Sterimol/B1: 3.1879	Sterimol/B2: 3.47645	Sterimol/B3: 3.79295
Sterimol/B4: 3.99819	Sterimol/L: 13.1754

Surface and Volume Properties
Accessible surface: 431.155	Positive charged surface: 287.798	Negative charged surface: 143.358	Volume: 220.25
Hydrophobic surface: 321.336	Hydrophilic surface: 109.819

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.