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MMsINC code: MMs03213722

Type: Neutral
Formula: C₁₆H₂₄O₇

SMILES:

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

InChI:

InChI=1/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/t11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3268 kcal/mol

Physical Properties
Molecular Weight: 328.361 g/mol	logS: -0.24071	SlogP: 1.4116	Reactive groups: 1

Topological Properties
Globularity: 0.0319864	Sterimol/B1: 2.68054	Sterimol/B2: 2.88638	Sterimol/B3: 3.42701
Sterimol/B4: 7.79026	Sterimol/L: 19.8174

Surface and Volume Properties
Accessible surface: 603.677	Positive charged surface: 416.161	Negative charged surface: 187.515	Volume: 307.75
Hydrophobic surface: 302.762	Hydrophilic surface: 300.915

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

MMs03213723
PUBCHEM-ZINC05157264