MMsINC Database Search


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MMsINC code: MMs02499408

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(=O)[O-])=C1CO)c1ccccc1OC

InChI:

InChI=1/C19H16O7/c1-23-12-5-3-2-4-10(12)17-11-6-14-15(25-9-24-14)7-13(11)26-16(8-20)18(17)19(21)22/h2-7,17,20H,8-9H2,1H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3194 kcal/mol

Physical Properties
Molecular Weight: 355.322 g/mol	logS: -4.22199	SlogP: 0.9445	Reactive groups: 0

Topological Properties
Globularity: 0.245959	Sterimol/B1: 2.5589	Sterimol/B2: 3.20078	Sterimol/B3: 7.21149
Sterimol/B4: 8.43972	Sterimol/L: 12.7481

Surface and Volume Properties
Accessible surface: 548.49	Positive charged surface: 341.394	Negative charged surface: 207.096	Volume: 311
Hydrophobic surface: 373.428	Hydrophilic surface: 175.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02499407
NCID-ZINC05809630