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MMsINC code: MMs01795331

Type: Ionized
Formula: C₂₁H₁₆O₇-2

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H18O7/c1-11-15-7-8-17(27-10-13-3-5-14(6-4-13)20(24)25)12(2)19(15)28-21(26)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3296 kcal/mol

Physical Properties
Molecular Weight: 380.352 g/mol	logS: -5.4578	SlogP: 1.03642	Reactive groups: 0

Topological Properties
Globularity: 0.0284656	Sterimol/B1: 2.16212	Sterimol/B2: 2.54602	Sterimol/B3: 4.3973
Sterimol/B4: 6.63752	Sterimol/L: 20.3237

Surface and Volume Properties
Accessible surface: 611.743	Positive charged surface: 304.953	Negative charged surface: 306.791	Volume: 339.375
Hydrophobic surface: 389.114	Hydrophilic surface: 222.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01795330
IBS-ZINC02147918