MMsINC Database Search


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MMsINC code: MMs03786843

Type: Neutral
Formula: C₁₉H₁₂O₆

SMILES:

O1c2c(cccc2)C(=O)C(CC2C(=O)c3c(OC2=O)cccc3)C1=O

InChI:

InChI=1/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7421 kcal/mol

Physical Properties
Molecular Weight: 336.299 g/mol	logS: -5.31725	SlogP: 2.2127	Reactive groups: 0

Topological Properties
Globularity: 0.170829	Sterimol/B1: 2.54459	Sterimol/B2: 3.24899	Sterimol/B3: 5.37722
Sterimol/B4: 6.1052	Sterimol/L: 13.3458

Surface and Volume Properties
Accessible surface: 519.809	Positive charged surface: 251.251	Negative charged surface: 268.558	Volume: 288
Hydrophobic surface: 372.509	Hydrophilic surface: 147.3

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.