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MMsINC code: MMs00923065

Type: Ionized
Formula: C₂₂H₁₇O₆-

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2)C(C)=C(CCC(=O)[O-])C1=O

InChI:

InChI=1/C22H18O6/c1-12-15(6-7-21(23)24)22(25)28-20-10-19-17(9-16(12)20)18(11-27-19)13-4-3-5-14(8-13)26-2/h3-5,8-11H,6-7H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6105 kcal/mol

Physical Properties
Molecular Weight: 377.372 g/mol	logS: -7.05321	SlogP: 3.331	Reactive groups: 0

Topological Properties
Globularity: 0.0382095	Sterimol/B1: 2.6507	Sterimol/B2: 2.93002	Sterimol/B3: 3.84244
Sterimol/B4: 7.36228	Sterimol/L: 18.9921

Surface and Volume Properties
Accessible surface: 626.078	Positive charged surface: 349.973	Negative charged surface: 271.111	Volume: 345.5
Hydrophobic surface: 451.641	Hydrophilic surface: 174.437

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:

MMs00923064
CHEMDIV-ZINC04029822