MMsINC Database Search


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MMsINC code: MMs00408620

Type: Neutral
Formula: C₁₆H₂₀O₆

SMILES:

OC=1CCCC(=O)C=1C(CC(OC)=O)C1C(=O)CCCC1=O

InChI:

InChI=1/C16H20O6/c1-22-14(21)8-9(15-10(17)4-2-5-11(15)18)16-12(19)6-3-7-13(16)20/h9,15,19H,2-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.986 kcal/mol

Physical Properties
Molecular Weight: 308.33 g/mol	logS: -0.80603	SlogP: 1.6691	Reactive groups: 1

Topological Properties
Globularity: 0.262263	Sterimol/B1: 2.37804	Sterimol/B2: 3.7829	Sterimol/B3: 4.68026
Sterimol/B4: 9.13965	Sterimol/L: 11.4968

Surface and Volume Properties
Accessible surface: 504.67	Positive charged surface: 353.64	Negative charged surface: 151.029	Volume: 281
Hydrophobic surface: 365.379	Hydrophilic surface: 139.291

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00408621
ASINEX-ZINC04944044