MMsINC Database Search


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MMsINC code: MMs02386518

Type: Neutral
Formula: C₁₈H₂₆O₉

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.408 kcal/mol

Physical Properties
Molecular Weight: 386.397 g/mol	logS: -0.56969	SlogP: 2.1714	Reactive groups: 0

Topological Properties
Globularity: 0.164442	Sterimol/B1: 2.30102	Sterimol/B2: 2.7866	Sterimol/B3: 5.97378
Sterimol/B4: 8.02146	Sterimol/L: 16.3925

Surface and Volume Properties
Accessible surface: 568.578	Positive charged surface: 338.271	Negative charged surface: 230.308	Volume: 338.125
Hydrophobic surface: 207.162	Hydrophilic surface: 361.416

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	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: 0

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Ions/Tautomers related molecules

MMs02386519
NCID-ZINC04416789