MMsINC Database Search


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MMsINC code: MMs00287076

Type: Ionized
Formula: C₁₆H₂₀O₅-2

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)/p-2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2072 kcal/mol

Physical Properties
Molecular Weight: 292.331 g/mol	logS: -3.81399	SlogP: 0.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0315999	Sterimol/B1: 3.33524	Sterimol/B2: 3.46697	Sterimol/B3: 4.40965
Sterimol/B4: 4.5814	Sterimol/L: 19.679

Surface and Volume Properties
Accessible surface: 580.97	Positive charged surface: 348.161	Negative charged surface: 232.809	Volume: 287.75
Hydrophobic surface: 386.556	Hydrophilic surface: 194.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00287075
ASINEX-ZINC03153028