MMsINC Database Search


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MMsINC code: MMs02432776

Type: Neutral
Formula: C₂₄H₁₄O₅

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1c2c(ccc1)cccc2C(O)=O

InChI:

InChI=1/C24H14O5/c25-14-7-9-16-20(11-14)29-21-12-15(26)8-10-17(21)23(16)18-5-1-3-13-4-2-6-19(22(13)18)24(27)28/h1-12,25H,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.333 kcal/mol

Physical Properties
Molecular Weight: 382.371 g/mol	logS: -7.21348	SlogP: 4.27799	Reactive groups: 1

Topological Properties
Globularity: 0.27448	Sterimol/B1: 2.44292	Sterimol/B2: 3.91936	Sterimol/B3: 7.10168
Sterimol/B4: 8.74256	Sterimol/L: 13.242

Surface and Volume Properties
Accessible surface: 553.904	Positive charged surface: 295.18	Negative charged surface: 251.056	Volume: 337.625
Hydrophobic surface: 414.09	Hydrophilic surface: 139.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02432777
NCID-ZINC05048639