MMsINC Database Search


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MMsINC code: MMs03147330

Type: Neutral
Formula: C₂₂H₁₈O₈

SMILES:

Oc1c2c(cc(CC(OC)=O)c1/C(/O)=C/C(=O)CC)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,9,24-25,28H,3,8H2,1-2H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.896 kcal/mol

Physical Properties
Molecular Weight: 410.378 g/mol	logS: -4.29824	SlogP: 2.46667	Reactive groups: 1

Topological Properties
Globularity: 0.0621493	Sterimol/B1: 2.34947	Sterimol/B2: 3.54463	Sterimol/B3: 3.55774
Sterimol/B4: 10.1037	Sterimol/L: 17.4299

Surface and Volume Properties
Accessible surface: 649.282	Positive charged surface: 431.847	Negative charged surface: 217.434	Volume: 357.625
Hydrophobic surface: 415.395	Hydrophilic surface: 233.887

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs03147334 PUBCHEM-ZINC04654748	MMs03147332 PUBCHEM-ZINC04654748	MMs03147333 PUBCHEM-ZINC04654748
MMs03147331 PUBCHEM-ZINC04654748