MMsINC Database Search


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MMsINC code: MMs00759984

Type: Ionized
Formula: C₂₂H₁₅O₆-

SMILES:

O1c2c(ccc(OCc3cc(oc3C)C(=O)[O-])c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C22H16O6/c1-13-15(9-20(27-13)22(24)25)12-26-16-7-8-17-18(14-5-3-2-4-6-14)11-21(23)28-19(17)10-16/h2-11H,12H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7003 kcal/mol

Physical Properties
Molecular Weight: 375.356 g/mol	logS: -6.66158	SlogP: 2.96491	Reactive groups: 0

Topological Properties
Globularity: 0.0530773	Sterimol/B1: 2.55215	Sterimol/B2: 4.51999	Sterimol/B3: 5.03661
Sterimol/B4: 5.92749	Sterimol/L: 19.2629

Surface and Volume Properties
Accessible surface: 635.823	Positive charged surface: 319.249	Negative charged surface: 316.574	Volume: 341.75
Hydrophobic surface: 454.922	Hydrophilic surface: 180.901

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00759983
CHEMBRIDGE-ZINC04028242