MMsINC Database Search


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MMsINC code: MMs00642747

Type: Ionized
Formula: C₁₉H₁₅O₇-

SMILES:

o1cc(c2cc(OCC(=O)[O-])ccc12)C(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C19H16O7/c1-23-11-3-5-16(24-2)14(7-11)19(22)15-9-26-17-6-4-12(8-13(15)17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2057 kcal/mol

Physical Properties
Molecular Weight: 355.322 g/mol	logS: -5.31045	SlogP: 1.8097	Reactive groups: 0

Topological Properties
Globularity: 0.0770738	Sterimol/B1: 2.45101	Sterimol/B2: 4.01795	Sterimol/B3: 4.72063
Sterimol/B4: 7.41953	Sterimol/L: 17.7225

Surface and Volume Properties
Accessible surface: 606.61	Positive charged surface: 364.572	Negative charged surface: 236.924	Volume: 318.75
Hydrophobic surface: 445.569	Hydrophilic surface: 161.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00642746
CHEMBRIDGE-ZINC00752175