MMsINC Database Search


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MMsINC code: MMs02315517

Type: Neutral
Formula: C₁₄H₁₈O₆

SMILES:

Oc1cc(O)ccc1C(=O)CCCCC(OCCO)=O

InChI:

InChI=1/C14H18O6/c15-7-8-20-14(19)4-2-1-3-12(17)11-6-5-10(16)9-13(11)18/h5-6,9,15-16,18H,1-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5841 kcal/mol

Physical Properties
Molecular Weight: 282.292 g/mol	logS: -1.3389	SlogP: 1.3764	Reactive groups: 1

Topological Properties
Globularity: 0.014254	Sterimol/B1: 2.49193	Sterimol/B2: 2.55388	Sterimol/B3: 2.94815
Sterimol/B4: 5.87635	Sterimol/L: 19.0962

Surface and Volume Properties
Accessible surface: 550.269	Positive charged surface: 389.731	Negative charged surface: 160.538	Volume: 262
Hydrophobic surface: 341.199	Hydrophilic surface: 209.07

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.