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MMsINC code: MMs03542227

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

O(CC(O)=O)c1cc(O)c(C(=O)CCc2ccccc2)c(O)c1

InChI:

InChI=1/C17H16O6/c18-13(7-6-11-4-2-1-3-5-11)17-14(19)8-12(9-15(17)20)23-10-16(21)22/h1-5,8-9,19-20H,6-7,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1671 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.7234	SlogP: 2.37667	Reactive groups: 0

Topological Properties
Globularity: 0.0417985	Sterimol/B1: 2.61139	Sterimol/B2: 3.60816	Sterimol/B3: 3.72018
Sterimol/B4: 7.13498	Sterimol/L: 17.6986

Surface and Volume Properties
Accessible surface: 564.566	Positive charged surface: 340.197	Negative charged surface: 224.369	Volume: 287
Hydrophobic surface: 354.221	Hydrophilic surface: 210.345

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 1

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Ions/Tautomers related molecules

MMs03542228
PUBCHEM-ZINC06096126