MMsINC Database Search


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MMsINC code: MMs00056465

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(C(C(OC)=O)c1ccccc1)c1cc(ccc1OC)C=O

InChI:

InChI=1/C17H16O5/c1-20-14-9-8-12(11-18)10-15(14)22-16(17(19)21-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.383 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.66782	SlogP: 2.8963	Reactive groups: 1

Topological Properties
Globularity: 0.151515	Sterimol/B1: 2.4538	Sterimol/B2: 3.40082	Sterimol/B3: 4.66115
Sterimol/B4: 8.64597	Sterimol/L: 13.4378

Surface and Volume Properties
Accessible surface: 550.365	Positive charged surface: 371.716	Negative charged surface: 178.649	Volume: 283.25
Hydrophobic surface: 455.921	Hydrophilic surface: 94.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.