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MMsINC code: MMs02265699

Type: Tautomer
Formula: C₂₂H₂₂O₇

SMILES:

O(C(=O)c1ccccc1)c1ccc(O)c(C(OC)=O)c1/C(=C(\O)/CC)/C(=O)CC

InChI:

InChI=1/C22H22O7/c1-4-14(23)18(15(24)5-2)20-17(12-11-16(25)19(20)22(27)28-3)29-21(26)13-9-7-6-8-10-13/h6-12,23,25H,4-5H2,1-3H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.695 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -4.43138	SlogP: 4.0562	Reactive groups: 1

Topological Properties
Globularity: 0.246747	Sterimol/B1: 2.21265	Sterimol/B2: 4.98304	Sterimol/B3: 6.35221
Sterimol/B4: 7.57954	Sterimol/L: 16.2948

Surface and Volume Properties
Accessible surface: 629.107	Positive charged surface: 386.915	Negative charged surface: 242.192	Volume: 373.25
Hydrophobic surface: 453.013	Hydrophilic surface: 176.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs02265697
NCID-ZINC01616141