MMsINC Database Search


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MMsINC code: MMs03446215

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2695 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.74864	SlogP: 4.4192	Reactive groups: 0

Topological Properties
Globularity: 0.108224	Sterimol/B1: 2.58918	Sterimol/B2: 2.61061	Sterimol/B3: 4.23395
Sterimol/B4: 5.19138	Sterimol/L: 13.7864

Surface and Volume Properties
Accessible surface: 455.1	Positive charged surface: 319.798	Negative charged surface: 135.302	Volume: 237.625
Hydrophobic surface: 332.483	Hydrophilic surface: 122.617

Pharmacophoric Properties
Hydrogen bond donors: 1	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.