MMsINC Database Search


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MMsINC code: MMs03446211

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1C(C)(C)C)C(CC)C

InChI:

InChI=1/C14H22O/c1-6-10(2)11-7-8-13(15)12(9-11)14(3,4)5/h7-10,15H,6H2,1-5H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.431 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.74864	SlogP: 4.2032	Reactive groups: 0

Topological Properties
Globularity: 0.129924	Sterimol/B1: 2.90668	Sterimol/B2: 3.17107	Sterimol/B3: 4.63225
Sterimol/B4: 5.81332	Sterimol/L: 12.5937

Surface and Volume Properties
Accessible surface: 444.051	Positive charged surface: 305.98	Negative charged surface: 138.07	Volume: 237.375
Hydrophobic surface: 323.125	Hydrophilic surface: 120.926

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.