MMsINC Database Search


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MMsINC code: MMs00871119

Type: Neutral
Formula: C₂₆H₁₈O₅

SMILES:

O1c2c(cc3c(occ3-c3ccc(cc3)-c3ccccc3)c2)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C26H18O5/c1-15-19-11-21-22(18-9-7-17(8-10-18)16-5-3-2-4-6-16)14-30-23(21)13-24(19)31-26(29)20(15)12-25(27)28/h2-11,13-14H,12H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.961 kcal/mol

Physical Properties
Molecular Weight: 410.425 g/mol	logS: -9.28684	SlogP: 5.934	Reactive groups: 0

Topological Properties
Globularity: 0.0328928	Sterimol/B1: 2.30318	Sterimol/B2: 3.67531	Sterimol/B3: 3.8996
Sterimol/B4: 7.78097	Sterimol/L: 18.5094

Surface and Volume Properties
Accessible surface: 666.447	Positive charged surface: 330.033	Negative charged surface: 319.777	Volume: 381.25
Hydrophobic surface: 510.43	Hydrophilic surface: 156.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs00871120
CHEMDIV-ZINC02145650