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MMsINC code: MMs03485323

Type: Ionized
Formula: C₁₉H₁₄O₆-2

SMILES:

O1c2c(cccc2)C([O-])=C(C(CC(=O)[O-])c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C19H16O6/c1-24-12-8-6-11(7-9-12)14(10-16(20)21)17-18(22)13-4-2-3-5-15(13)25-19(17)23/h2-9,14,22H,10H2,1H3,(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.337 kcal/mol

Physical Properties
Molecular Weight: 338.315 g/mol	logS: -4.60764	SlogP: 1.6796	Reactive groups: 0

Topological Properties
Globularity: 0.155023	Sterimol/B1: 2.25536	Sterimol/B2: 3.12048	Sterimol/B3: 5.28205
Sterimol/B4: 8.99757	Sterimol/L: 15.034

Surface and Volume Properties
Accessible surface: 547.552	Positive charged surface: 309.148	Negative charged surface: 238.404	Volume: 305.25
Hydrophobic surface: 398.944	Hydrophilic surface: 148.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03485322
PUBCHEM-ZINC06006838