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MMsINC code: MMs02442463

Type: Neutral
Formula: C₁₄H₁₈O₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1OC(C)c1ccccc1

InChI:

InChI=1/C14H18O7/c1-7(8-5-3-2-4-6-8)20-14-11(17)9(15)10(16)12(21-14)13(18)19/h2-7,9-12,14-17H,1H3,(H,18,19)/t7-,9-,10+,11-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2807 kcal/mol

Physical Properties
Molecular Weight: 298.291 g/mol	logS: -1.38872	SlogP: -0.2481	Reactive groups: 0

Topological Properties
Globularity: 0.255802	Sterimol/B1: 2.06061	Sterimol/B2: 2.90163	Sterimol/B3: 5.5556
Sterimol/B4: 7.99699	Sterimol/L: 12.1865

Surface and Volume Properties
Accessible surface: 505.301	Positive charged surface: 317.084	Negative charged surface: 188.217	Volume: 265.875
Hydrophobic surface: 274.638	Hydrophilic surface: 230.663

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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

MMs02442464
NCID-ZINC05106454