MMsINC Database Search


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MMsINC code: MMs03760010

Type: Neutral
Formula: C₁₇H₁₈O₇

SMILES:

O1c2c(CC(O)C1c1cc(O)c(OC)c(O)c1)c(OC)cc(O)c2

InChI:

InChI=1/C17H18O7/c1-22-14-5-9(18)6-15-10(14)7-13(21)16(24-15)8-3-11(19)17(23-2)12(20)4-8/h3-6,13,16,18-21H,7H2,1-2H3/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.692 kcal/mol

Physical Properties
Molecular Weight: 334.324 g/mol	logS: -2.1994	SlogP: 1.95317	Reactive groups: 0

Topological Properties
Globularity: 0.0676254	Sterimol/B1: 2.48989	Sterimol/B2: 3.10331	Sterimol/B3: 4.39185
Sterimol/B4: 6.43201	Sterimol/L: 16.8715

Surface and Volume Properties
Accessible surface: 562.752	Positive charged surface: 418.779	Negative charged surface: 143.973	Volume: 296.125
Hydrophobic surface: 373.893	Hydrophilic surface: 188.859

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.