MMsINC Database Search


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MMsINC code: MMs02405691

Type: Neutral
Formula: C₁₆H₂₆O₅

SMILES:

OC(=O)CCCC(=O)C1CCC(CC1)CCCCC(O)=O

InChI:

InChI=1/C16H26O5/c17-14(5-3-7-16(20)21)13-10-8-12(9-11-13)4-1-2-6-15(18)19/h12-13H,1-11H2,(H,18,19)(H,20,21)/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9353 kcal/mol

Physical Properties
Molecular Weight: 298.379 g/mol	logS: -2.72239	SlogP: 3.2618	Reactive groups: 1

Topological Properties
Globularity: 0.0286808	Sterimol/B1: 2.40801	Sterimol/B2: 2.72717	Sterimol/B3: 3.29787
Sterimol/B4: 5.82604	Sterimol/L: 21.2996

Surface and Volume Properties
Accessible surface: 581.682	Positive charged surface: 418.93	Negative charged surface: 162.752	Volume: 298.125
Hydrophobic surface: 359.105	Hydrophilic surface: 222.577

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02405692
NCID-ZINC04783224