MMsINC Database Search


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MMsINC code: MMs01880095

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

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

InChI:

InChI=1/C17H14O5/c1-9(18)10(2)21-11-7-13(19)16-15(8-11)22-14-6-4-3-5-12(14)17(16)20/h3-8,10,19H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.695 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.36099	SlogP: 3.0852	Reactive groups: 0

Topological Properties
Globularity: 0.0388528	Sterimol/B1: 2.27966	Sterimol/B2: 3.74802	Sterimol/B3: 4.94886
Sterimol/B4: 6.51866	Sterimol/L: 16.1464

Surface and Volume Properties
Accessible surface: 513.244	Positive charged surface: 295.896	Negative charged surface: 217.348	Volume: 271.5
Hydrophobic surface: 375.708	Hydrophilic surface: 137.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.