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MMsINC code: MMs00870890

Type: Ionized
Formula: C₂₂H₁₇O₅-

SMILES:

O1c2c(cc3c(occ3-c3ccc(cc3)C)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C22H18O5/c1-12-3-5-14(6-4-12)18-11-26-19-10-20-16(9-17(18)19)13(2)15(22(25)27-20)7-8-21(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7155 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -7.47675	SlogP: 3.63082	Reactive groups: 0

Topological Properties
Globularity: 0.0324181	Sterimol/B1: 2.4734	Sterimol/B2: 2.84592	Sterimol/B3: 3.24854
Sterimol/B4: 8.2661	Sterimol/L: 17.6341

Surface and Volume Properties
Accessible surface: 609.78	Positive charged surface: 317.593	Negative charged surface: 287.489	Volume: 340.75
Hydrophobic surface: 444.054	Hydrophilic surface: 165.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00870889
CHEMDIV-ZINC02120343