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MMsINC code: MMs01833360

Type: Ionized
Formula: C₂₃H₁₇O₅-

SMILES:

O1c2c(ccc(OCc3cc4c(cc3)cccc4)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C23H18O5/c1-14-19-9-8-18(11-21(19)28-23(26)20(14)12-22(24)25)27-13-15-6-7-16-4-2-3-5-17(16)10-15/h2-11H,12-13H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2909 kcal/mol

Physical Properties
Molecular Weight: 373.384 g/mol	logS: -6.94536	SlogP: 3.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0249142	Sterimol/B1: 2.3814	Sterimol/B2: 2.86073	Sterimol/B3: 3.93151
Sterimol/B4: 6.13739	Sterimol/L: 20.8484

Surface and Volume Properties
Accessible surface: 632.673	Positive charged surface: 320.766	Negative charged surface: 301.53	Volume: 349.875
Hydrophobic surface: 484.878	Hydrophilic surface: 147.795

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:

MMs01833359
IBS-ZINC02327157