MMsINC Database Search


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MMsINC code: MMs02450823

Type: Neutral
Formula: C₁₉H₂₀O₇

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1O)c1cc(OC)c(O)c(OC)c1

InChI:

InChI=1/C19H20O7/c1-9-17(10-4-15(22-2)18(20)16(5-10)23-3)11-6-13-14(25-8-24-13)7-12(11)26-19(9)21/h4-7,9,17,19-21H,8H2,1-3H3/t9-,17+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.542 kcal/mol

Physical Properties
Molecular Weight: 360.362 g/mol	logS: -3.03723	SlogP: 2.6169	Reactive groups: 0

Topological Properties
Globularity: 0.416588	Sterimol/B1: 2.85574	Sterimol/B2: 4.54131	Sterimol/B3: 6.42882
Sterimol/B4: 8.87234	Sterimol/L: 12.9634

Surface and Volume Properties
Accessible surface: 579.262	Positive charged surface: 441.218	Negative charged surface: 138.043	Volume: 322.625
Hydrophobic surface: 383.073	Hydrophilic surface: 196.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.