MMsINC Database Search


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MMsINC code: MMs03522614

Type: Neutral
Formula: C₁₉H₁₄O₆

SMILES:

O(C)c1cc(cc(C(O)=O)c1C1=CC(=O)c2c(cccc2O)C1=O)C

InChI:

InChI=1/C19H14O6/c1-9-6-12(19(23)24)16(15(7-9)25-2)11-8-14(21)17-10(18(11)22)4-3-5-13(17)20/h3-8,20H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2146 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -4.5586	SlogP: 2.87002	Reactive groups: 1

Topological Properties
Globularity: 0.121927	Sterimol/B1: 4.11873	Sterimol/B2: 4.70703	Sterimol/B3: 4.95459
Sterimol/B4: 6.56311	Sterimol/L: 15.2674

Surface and Volume Properties
Accessible surface: 548.17	Positive charged surface: 342.513	Negative charged surface: 205.657	Volume: 299.875
Hydrophobic surface: 362.793	Hydrophilic surface: 185.377

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03522615
PUBCHEM-ZINC06069724