MMsINC Database Search


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MMsINC code: MMs00287075

Type: Neutral
Formula: C₁₆H₂₂O₅

SMILES:

O(CCCCCC)c1ccc(cc1)C(CC(O)=O)C(O)=O

InChI:

InChI=1/C16H22O5/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(19)20)11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9416 kcal/mol

Physical Properties
Molecular Weight: 294.347 g/mol	logS: -3.29309	SlogP: 3.2886	Reactive groups: 0

Topological Properties
Globularity: 0.0377608	Sterimol/B1: 2.88718	Sterimol/B2: 3.51232	Sterimol/B3: 4.13743
Sterimol/B4: 5.26895	Sterimol/L: 19.541

Surface and Volume Properties
Accessible surface: 578.635	Positive charged surface: 402.768	Negative charged surface: 175.866	Volume: 290.875
Hydrophobic surface: 388.044	Hydrophilic surface: 190.591

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00287076
ASINEX-ZINC03153028