MMsINC Database Search


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MMsINC code: MMs02326306

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1cc(ccc1C(C)(C)C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9309 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.74864	SlogP: 3.9872	Reactive groups: 0

Topological Properties
Globularity: 0.122618	Sterimol/B1: 2.25501	Sterimol/B2: 3.49587	Sterimol/B3: 3.76115
Sterimol/B4: 5.50369	Sterimol/L: 11.9941

Surface and Volume Properties
Accessible surface: 439.156	Positive charged surface: 295.201	Negative charged surface: 143.955	Volume: 234.5
Hydrophobic surface: 307.102	Hydrophilic surface: 132.054

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.