MMsINC Database Search


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MMsINC code: MMs03213521

Type: Neutral
Formula: C₁₆H₂₂O₇

SMILES:

OC1CC(=O)C(CCC(=O)CCC(O)=O)C1C\C=C\CC(O)=O

InChI:

InChI=1/C16H22O7/c17-10(6-8-16(22)23)5-7-12-11(13(18)9-14(12)19)3-1-2-4-15(20)21/h1-2,11-13,18H,3-9H2,(H,20,21)(H,22,23)/b2-1+/t11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8667 kcal/mol

Physical Properties
Molecular Weight: 326.345 g/mol	logS: -0.33659	SlogP: 1.1876	Reactive groups: 1

Topological Properties
Globularity: 0.0495061	Sterimol/B1: 2.51681	Sterimol/B2: 2.56119	Sterimol/B3: 4.58041
Sterimol/B4: 8.54285	Sterimol/L: 18.3122

Surface and Volume Properties
Accessible surface: 599.936	Positive charged surface: 400.517	Negative charged surface: 199.419	Volume: 304.625
Hydrophobic surface: 283.877	Hydrophilic surface: 316.059

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03213522
PUBCHEM-ZINC05157079