MMsINC Database Search


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MMsINC code: MMs00023170

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

OC(CCCC)(CC)C#Cc1ccccc1

InChI:

InChI=1/C15H20O/c1-3-5-12-15(16,4-2)13-11-14-9-7-6-8-10-14/h6-10,16H,3-5,12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7186 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.17254	SlogP: 3.36941	Reactive groups: 0

Topological Properties
Globularity: 0.0806749	Sterimol/B1: 2.18933	Sterimol/B2: 2.90474	Sterimol/B3: 3.64198
Sterimol/B4: 9.22184	Sterimol/L: 13.1416

Surface and Volume Properties
Accessible surface: 490.194	Positive charged surface: 319.382	Negative charged surface: 170.813	Volume: 248.625
Hydrophobic surface: 412.16	Hydrophilic surface: 78.034

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.