MMsINC Database Search


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MMsINC code: MMs03262539

Type: Neutral
Formula: C₁₃H₁₆O

SMILES:

OC(C#CCCC)(C)c1ccccc1

InChI:

InChI=1/C13H16O/c1-3-4-8-11-13(2,14)12-9-6-5-7-10-12/h5-7,9-10,14H,3-4H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4236 kcal/mol

Physical Properties
Molecular Weight: 188.27 g/mol	logS: -3.7626	SlogP: 3.00911	Reactive groups: 0

Topological Properties
Globularity: 0.123604	Sterimol/B1: 3.08473	Sterimol/B2: 3.62032	Sterimol/B3: 4.15768
Sterimol/B4: 5.16388	Sterimol/L: 13.9598

Surface and Volume Properties
Accessible surface: 447.648	Positive charged surface: 284.523	Negative charged surface: 163.125	Volume: 211.5
Hydrophobic surface: 353.67	Hydrophilic surface: 93.978

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.