MMsINC Database Search


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MMsINC code: MMs02425394

Type: Neutral
Formula: C₁₈H₂₀O₆

SMILES:

OC(C(c1ccccc1)c1ccccc1)C(O)C(O)C(O)C(O)=O

InChI:

InChI=1/C18H20O6/c19-14(15(20)16(21)17(22)18(23)24)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,19-22H,(H,23,24)/t14-,15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.398 kcal/mol

Physical Properties
Molecular Weight: 332.352 g/mol	logS: -2.24805	SlogP: 0.3467	Reactive groups: 0

Topological Properties
Globularity: 0.17067	Sterimol/B1: 2.53054	Sterimol/B2: 3.65921	Sterimol/B3: 4.08302
Sterimol/B4: 8.36783	Sterimol/L: 14.5142

Surface and Volume Properties
Accessible surface: 555.49	Positive charged surface: 314.673	Negative charged surface: 240.817	Volume: 305.5
Hydrophobic surface: 352.561	Hydrophilic surface: 202.929

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

MMs02425395
NCID-ZINC04991703