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MMsINC code: MMs02386519

Type: Ionized
Formula: C₁₈H₂₂O₉-4

SMILES:

O=C1C(CCCC1(CCC(=O)[O-])CCC(=O)[O-])(CCC(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C18H26O9/c19-12(20)2-8-17(9-3-13(21)22)6-1-7-18(16(17)27,10-4-14(23)24)11-5-15(25)26/h1-11H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/p-4

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5828 kcal/mol

Physical Properties
Molecular Weight: 382.365 g/mol	logS: -1.61149	SlogP: -3.1674	Reactive groups: 0

Topological Properties
Globularity: 0.213204	Sterimol/B1: 2.41276	Sterimol/B2: 3.91529	Sterimol/B3: 6.25414
Sterimol/B4: 6.57797	Sterimol/L: 15.1026

Surface and Volume Properties
Accessible surface: 595.087	Positive charged surface: 275.435	Negative charged surface: 319.653	Volume: 338.75
Hydrophobic surface: 199.608	Hydrophilic surface: 395.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 8	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: 0

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Parent related molecule:

MMs02386518
NCID-ZINC04416789