MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01313209

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(CCCCCC)c1ccc(cc1OC)C(O)=O

InChI:

InChI=1/C14H20O4/c1-3-4-5-6-9-18-12-8-7-11(14(15)16)10-13(12)17-2/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8667 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -3.52968	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0153352	Sterimol/B1: 2.37862	Sterimol/B2: 2.38036	Sterimol/B3: 4.74702
Sterimol/B4: 5.56384	Sterimol/L: 17.5897

Surface and Volume Properties
Accessible surface: 530.981	Positive charged surface: 393.132	Negative charged surface: 137.848	Volume: 255.875
Hydrophobic surface: 399.277	Hydrophilic surface: 131.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01313210
ENAMINE-ZINC03220773