MMsINC Database Search


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MMsINC code: MMs02176426

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

O1C(CCC1(C)C)(C)c1ccc(cc1)C

InChI:

InChI=1/C14H20O/c1-11-5-7-12(8-6-11)14(4)10-9-13(2,3)15-14/h5-8H,9-10H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0552 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -3.50901	SlogP: 4.11072	Reactive groups: 0

Topological Properties
Globularity: 0.1544	Sterimol/B1: 3.22657	Sterimol/B2: 3.53267	Sterimol/B3: 4.15418
Sterimol/B4: 4.47333	Sterimol/L: 13.2631

Surface and Volume Properties
Accessible surface: 442.116	Positive charged surface: 288.554	Negative charged surface: 153.563	Volume: 229.75
Hydrophobic surface: 386.921	Hydrophilic surface: 55.195

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.