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MMsINC code: MMs00996541

Type: Ionized
Formula: C₂₁H₁₅O₇-

SMILES:

O1c2cc(OCc3cc(oc3C)C(=O)[O-])ccc2-c2c(cc(OC)cc2)C1=O

InChI:

InChI=1/C21H16O7/c1-11-12(7-19(27-11)20(22)23)10-26-14-4-6-16-15-5-3-13(25-2)8-17(15)21(24)28-18(16)9-14/h3-9H,10H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2716 kcal/mol

Physical Properties
Molecular Weight: 379.344 g/mol	logS: -6.85503	SlogP: 3.00512	Reactive groups: 0

Topological Properties
Globularity: 0.0393712	Sterimol/B1: 2.32119	Sterimol/B2: 4.01001	Sterimol/B3: 4.71711
Sterimol/B4: 6.28087	Sterimol/L: 21.7101

Surface and Volume Properties
Accessible surface: 633.433	Positive charged surface: 339.969	Negative charged surface: 282.365	Volume: 335.75
Hydrophobic surface: 449.661	Hydrophilic surface: 183.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00996540
CHEMDIV-ZINC05543669