MMsINC Database Search


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MMsINC code: MMs02222046

Type: Neutral
Formula: C₁₇H₁₆O₆

SMILES:

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

InChI:

InChI=1/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9055 kcal/mol

Physical Properties
Molecular Weight: 316.309 g/mol	logS: -2.91569	SlogP: 2.917	Reactive groups: 0

Topological Properties
Globularity: 0.0551075	Sterimol/B1: 2.48532	Sterimol/B2: 2.6059	Sterimol/B3: 4.54678
Sterimol/B4: 6.6815	Sterimol/L: 16.9862

Surface and Volume Properties
Accessible surface: 553.559	Positive charged surface: 394.212	Negative charged surface: 159.347	Volume: 284.125
Hydrophobic surface: 401.266	Hydrophilic surface: 152.293

Pharmacophoric Properties
Hydrogen bond donors: 2	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.