MMsINC Database Search


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MMsINC code: MMs02618487

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1c2c(C(=O)CC1c1cc(O)c(O)cc1)c(O)cc(OC)c2

InChI:

InChI=1/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.167 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -2.50336	SlogP: 2.614	Reactive groups: 0

Topological Properties
Globularity: 0.0554333	Sterimol/B1: 2.39119	Sterimol/B2: 3.1603	Sterimol/B3: 3.90164
Sterimol/B4: 6.77643	Sterimol/L: 15.9077

Surface and Volume Properties
Accessible surface: 523.308	Positive charged surface: 346.178	Negative charged surface: 177.131	Volume: 265.125
Hydrophobic surface: 334.457	Hydrophilic surface: 188.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.