MMsINC Database Search


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MMsINC code: MMs01760135

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C(CC)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C15H20O/c1-2-15(16)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4798 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.8469	SlogP: 4.327	Reactive groups: 0

Topological Properties
Globularity: 0.0697069	Sterimol/B1: 2.8146	Sterimol/B2: 3.624	Sterimol/B3: 3.62661
Sterimol/B4: 4.71568	Sterimol/L: 15.1552

Surface and Volume Properties
Accessible surface: 463.255	Positive charged surface: 325.793	Negative charged surface: 137.462	Volume: 239.25
Hydrophobic surface: 410.082	Hydrophilic surface: 53.173

Pharmacophoric Properties
Hydrogen bond donors: 0	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.