MMsINC Database Search


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MMsINC code: MMs03482799

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1C2Oc3cc(OC)c4c(OC=5C(C(=O)C=C(OC)C=5OC)=C4O)c3C2CC1

InChI:

InChI=1/C20H18O8/c1-23-10-7-11-13(8-4-5-26-20(8)27-11)18-15(10)16(22)14-9(21)6-12(24-2)17(25-3)19(14)28-18/h6-8,20,22H,4-5H2,1-3H3/t8-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.047 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -4.33073	SlogP: 2.5501	Reactive groups: 1

Topological Properties
Globularity: 0.0324715	Sterimol/B1: 2.9152	Sterimol/B2: 3.18192	Sterimol/B3: 5.33493
Sterimol/B4: 7.74897	Sterimol/L: 14.7912

Surface and Volume Properties
Accessible surface: 563.994	Positive charged surface: 447.003	Negative charged surface: 116.991	Volume: 331.625
Hydrophobic surface: 429.566	Hydrophilic surface: 134.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.