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MMsINC code: MMs03524348

Type: Neutral
Formula: C₁₇H₁₈O₇

SMILES:

O1C(C(O)=O)C(O)C(O)C(O)C1Oc1c2cc(ccc2ccc1)C

InChI:

InChI=1/C17H18O7/c1-8-5-6-9-3-2-4-11(10(9)7-8)23-17-14(20)12(18)13(19)15(24-17)16(21)22/h2-7,12-15,17-20H,1H3,(H,21,22)/t12-,13-,14+,15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.896 kcal/mol

Physical Properties
Molecular Weight: 334.324 g/mol	logS: -3.34749	SlogP: 0.41922	Reactive groups: 0

Topological Properties
Globularity: 0.0708471	Sterimol/B1: 2.60989	Sterimol/B2: 2.93977	Sterimol/B3: 4.08837
Sterimol/B4: 7.39772	Sterimol/L: 14.7586

Surface and Volume Properties
Accessible surface: 553.39	Positive charged surface: 323.87	Negative charged surface: 218.899	Volume: 294.625
Hydrophobic surface: 343.844	Hydrophilic surface: 209.546

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

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

MMs03524349
PUBCHEM-ZINC06071527