MMsINC Database Search


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MMsINC code: MMs01234023

Type: Ionized
Formula: C₂₄H₁₇O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C24H18O5/c1-15-21(28-14-16-7-9-18(10-8-16)24(26)27)12-11-19-20(13-22(25)29-23(15)19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.261 kcal/mol

Physical Properties
Molecular Weight: 385.395 g/mol	logS: -6.75709	SlogP: 3.37191	Reactive groups: 0

Topological Properties
Globularity: 0.0401595	Sterimol/B1: 3.13901	Sterimol/B2: 3.36982	Sterimol/B3: 4.33756
Sterimol/B4: 7.26991	Sterimol/L: 19.7322

Surface and Volume Properties
Accessible surface: 652.295	Positive charged surface: 342.947	Negative charged surface: 309.347	Volume: 365.875
Hydrophobic surface: 495.972	Hydrophilic surface: 156.323

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:

MMs01234022
ENAMINE-ZINC00622162