MMsINC Database Search


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MMsINC code: MMs03227901

Type: Neutral
Formula: C₂₀H₂₄O₇

SMILES:

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

InChI:

InChI=1/C20H24O7/c1-22-12-8-15(23-2)13-10-14(21)19(27-16(13)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-9,14,19,21H,10H2,1-5H3/t14-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.778 kcal/mol

Physical Properties
Molecular Weight: 376.405 g/mol	logS: -3.43639	SlogP: 2.86217	Reactive groups: 0

Topological Properties
Globularity: 0.0850149	Sterimol/B1: 2.44219	Sterimol/B2: 4.23641	Sterimol/B3: 5.60467
Sterimol/B4: 6.80551	Sterimol/L: 17.3147

Surface and Volume Properties
Accessible surface: 652.351	Positive charged surface: 563.704	Negative charged surface: 88.6473	Volume: 351.125
Hydrophobic surface: 581.801	Hydrophilic surface: 70.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.