MMsINC Database Search


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MMsINC code: MMs03274040

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

OC(CC(C)C)(CCCc1ccccc1)C

InChI:

InChI=1/C15H24O/c1-13(2)12-15(3,16)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,13,16H,7,10-12H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0145 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -3.82099	SlogP: 3.80637	Reactive groups: 0

Topological Properties
Globularity: 0.0762161	Sterimol/B1: 3.11922	Sterimol/B2: 3.18457	Sterimol/B3: 3.68775
Sterimol/B4: 4.21982	Sterimol/L: 15.8943

Surface and Volume Properties
Accessible surface: 486.336	Positive charged surface: 327.361	Negative charged surface: 158.975	Volume: 254.875
Hydrophobic surface: 409.055	Hydrophilic surface: 77.281

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.