MMsINC Database Search


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MMsINC code: MMs02377326

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(CC(OCCCCCC)=O)c1ccccc1

InChI:

InChI=1/C14H20O3/c1-2-3-4-8-11-16-14(15)12-17-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6915 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.91807	SlogP: 3.1889	Reactive groups: 1

Topological Properties
Globularity: 0.0113689	Sterimol/B1: 2.3759	Sterimol/B2: 2.37626	Sterimol/B3: 3.45417
Sterimol/B4: 4.38483	Sterimol/L: 19.7008

Surface and Volume Properties
Accessible surface: 539.327	Positive charged surface: 369.503	Negative charged surface: 169.824	Volume: 250
Hydrophobic surface: 465.368	Hydrophilic surface: 73.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.