MMsINC Database Search


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MMsINC code: MMs00710336

Type: Ionized
Formula: C₁₉H₁₅O₆-

SMILES:

O1c2cc(OCc3cc(oc3C)C(=O)[O-])ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C19H16O6/c1-10-11(7-17(24-10)18(20)21)9-23-12-5-6-14-13-3-2-4-15(13)19(22)25-16(14)8-12/h5-8H,2-4,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2833 kcal/mol

Physical Properties
Molecular Weight: 339.323 g/mol	logS: -5.64462	SlogP: 2.65342	Reactive groups: 0

Topological Properties
Globularity: 0.0387225	Sterimol/B1: 2.13512	Sterimol/B2: 2.85667	Sterimol/B3: 4.85234
Sterimol/B4: 5.57987	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 579.859	Positive charged surface: 319.665	Negative charged surface: 260.194	Volume: 303.625
Hydrophobic surface: 401.785	Hydrophilic surface: 178.074

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:

MMs00710335
CHEMBRIDGE-ZINC02482289