MMsINC Database Search


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MMsINC code: MMs02091496

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1)c(O)cc(OC)c2

InChI:

InChI=1/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6535 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.86531	SlogP: 2.9084	Reactive groups: 0

Topological Properties
Globularity: 0.0486972	Sterimol/B1: 2.37627	Sterimol/B2: 3.20089	Sterimol/B3: 3.43889
Sterimol/B4: 6.66787	Sterimol/L: 16.0378

Surface and Volume Properties
Accessible surface: 512.885	Positive charged surface: 334.077	Negative charged surface: 178.808	Volume: 260
Hydrophobic surface: 369.751	Hydrophilic surface: 143.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.