MMsINC Database Search


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MMsINC code: MMs02512703

Type: Neutral
Formula: C₂₀H₁₈O₇

SMILES:

O1CC2Oc3c(cc4OCOc4c3)C(C2C1=O)c1cccc(OC)c1OC

InChI:

InChI=1/C20H18O7/c1-22-12-5-3-4-10(19(12)23-2)17-11-6-14-15(26-9-25-14)7-13(11)27-16-8-24-20(21)18(16)17/h3-7,16-18H,8-9H2,1-2H3/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.407 kcal/mol

Physical Properties
Molecular Weight: 370.357 g/mol	logS: -3.63094	SlogP: 2.4984	Reactive groups: 0

Topological Properties
Globularity: 0.217983	Sterimol/B1: 2.53774	Sterimol/B2: 2.86817	Sterimol/B3: 5.54666
Sterimol/B4: 8.72285	Sterimol/L: 13.4332

Surface and Volume Properties
Accessible surface: 552.409	Positive charged surface: 402.613	Negative charged surface: 149.795	Volume: 321.75
Hydrophobic surface: 421.943	Hydrophilic surface: 130.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.