MMsINC Database Search


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MMsINC code: MMs03522615

Type: Ionized
Formula: C₁₉H₁₃O₆-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3147 kcal/mol

Physical Properties
Molecular Weight: 337.307 g/mol	logS: -4.81905	SlogP: 1.53532	Reactive groups: 1

Topological Properties
Globularity: 0.11966	Sterimol/B1: 4.0975	Sterimol/B2: 4.37919	Sterimol/B3: 4.87952
Sterimol/B4: 6.3523	Sterimol/L: 15.358

Surface and Volume Properties
Accessible surface: 546.597	Positive charged surface: 308.86	Negative charged surface: 237.738	Volume: 296.75
Hydrophobic surface: 380.597	Hydrophilic surface: 166

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

MMs03522614
PUBCHEM-ZINC06069724