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MMsINC code: MMs03471427

Type: Neutral
Formula: C₁₆H₂₆O₇

SMILES:

OC1CC(O)C(CCC(O)=O)C1CCC(=O)CCCCC(O)=O

InChI:

InChI=1/C16H26O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-14,18-19H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4261 kcal/mol

Physical Properties
Molecular Weight: 330.377 g/mol	logS: -0.34652	SlogP: 1.2034	Reactive groups: 1

Topological Properties
Globularity: 0.0474312	Sterimol/B1: 2.55497	Sterimol/B2: 3.36805	Sterimol/B3: 3.64766
Sterimol/B4: 8.80194	Sterimol/L: 18.5324

Surface and Volume Properties
Accessible surface: 612.744	Positive charged surface: 439.041	Negative charged surface: 173.704	Volume: 312
Hydrophobic surface: 300.961	Hydrophilic surface: 311.783

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

MMs03471428
PUBCHEM-ZINC05975954