MMsINC Database Search


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MMsINC code: MMs00757749

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C22H20O5/c1-25-19-12-14(13-20(26-2)22(19)27-3)8-11-18(23)17-10-9-15-6-4-5-7-16(15)21(17)24/h4-13,24H,1-3H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.636 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -5.63058	SlogP: 4.4673	Reactive groups: 1

Topological Properties
Globularity: 0.00969028	Sterimol/B1: 1.969	Sterimol/B2: 2.60064	Sterimol/B3: 3.03341
Sterimol/B4: 8.84674	Sterimol/L: 18.9078

Surface and Volume Properties
Accessible surface: 650.208	Positive charged surface: 435.357	Negative charged surface: 202.629	Volume: 349
Hydrophobic surface: 564.177	Hydrophilic surface: 86.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.