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MMsINC code: MMs00834001

Type: Neutral
Formula: C₁₉H₁₆O₆

SMILES:

O1c2c(ccc(OC(C(O)=O)C)c2)C(=O)C(Oc2ccccc2)=C1C

InChI:

InChI=1/C19H16O6/c1-11-18(25-13-6-4-3-5-7-13)17(20)15-9-8-14(10-16(15)24-11)23-12(2)19(21)22/h3-10,12H,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6271 kcal/mol

Physical Properties
Molecular Weight: 340.331 g/mol	logS: -4.98012	SlogP: 3.4241	Reactive groups: 1

Topological Properties
Globularity: 0.0787	Sterimol/B1: 2.18401	Sterimol/B2: 2.23759	Sterimol/B3: 5.69323
Sterimol/B4: 7.23698	Sterimol/L: 18.235

Surface and Volume Properties
Accessible surface: 583.814	Positive charged surface: 322.693	Negative charged surface: 261.121	Volume: 309.375
Hydrophobic surface: 429.281	Hydrophilic surface: 154.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00834002
CHEMDIV-ZINC00123797