MMsINC Database Search


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MMsINC code: MMs01878809

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)cc(OCC(OCC)=O)c2

InChI:

InChI=1/C17H14O6/c1-2-21-15(19)9-22-10-7-12(18)16-14(8-10)23-13-6-4-3-5-11(13)17(16)20/h3-8,18H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.493 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -4.43045	SlogP: 2.6708	Reactive groups: 1

Topological Properties
Globularity: 0.0085768	Sterimol/B1: 2.43735	Sterimol/B2: 2.67792	Sterimol/B3: 4.57122
Sterimol/B4: 4.67857	Sterimol/L: 19.4148

Surface and Volume Properties
Accessible surface: 551.436	Positive charged surface: 346.541	Negative charged surface: 204.895	Volume: 280
Hydrophobic surface: 402.094	Hydrophilic surface: 149.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.