MMsINC Database Search


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MMsINC code: MMs01782372

Type: Ionized
Formula: C₂₀H₁₇O₆-

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C20H18O6/c1-12-16-7-6-15(25-11-13-4-3-5-14(8-13)24-2)9-18(16)26-20(23)17(12)10-19(21)22/h3-9H,10-11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8372 kcal/mol

Physical Properties
Molecular Weight: 353.35 g/mol	logS: -5.11786	SlogP: 2.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0252855	Sterimol/B1: 2.31495	Sterimol/B2: 3.18533	Sterimol/B3: 3.51679
Sterimol/B4: 6.31595	Sterimol/L: 20.4024

Surface and Volume Properties
Accessible surface: 608.137	Positive charged surface: 355.117	Negative charged surface: 253.02	Volume: 327.125
Hydrophobic surface: 452.568	Hydrophilic surface: 155.569

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01782371
IBS-ZINC02091546