MMsINC Database Search


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MMsINC code: MMs03921522

Type: Neutral
Formula: C₂₀H₃₄O₆

SMILES:

OC1CC(O)C(CCC(=O)CCCCC)C1CC(=O)CCCCC(O)=O

InChI:

InChI=1/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)/t16-,17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1161 kcal/mol

Physical Properties
Molecular Weight: 370.486 g/mol	logS: -2.23505	SlogP: 2.8781	Reactive groups: 1

Topological Properties
Globularity: 0.0258538	Sterimol/B1: 2.54264	Sterimol/B2: 3.12957	Sterimol/B3: 3.56832
Sterimol/B4: 7.69379	Sterimol/L: 24.3106

Surface and Volume Properties
Accessible surface: 718.946	Positive charged surface: 553.779	Negative charged surface: 165.167	Volume: 375.875
Hydrophobic surface: 474.791	Hydrophilic surface: 244.155

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs03921523
SIAL-ZINC04543443