MMsINC Database Search


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MMsINC code: MMs01503677

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

o1nc(C)c(COc2ccc(cc2OC)C(Oc2ccccc2)=O)c1C

InChI:

InChI=1/C20H19NO5/c1-13-17(14(2)26-21-13)12-24-18-10-9-15(11-19(18)23-3)20(22)25-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.175 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.64073	SlogP: 4.36464	Reactive groups: 0

Topological Properties
Globularity: 0.0923867	Sterimol/B1: 2.21359	Sterimol/B2: 2.57124	Sterimol/B3: 7.0682
Sterimol/B4: 7.40986	Sterimol/L: 19.0901

Surface and Volume Properties
Accessible surface: 642.197	Positive charged surface: 382.46	Negative charged surface: 259.736	Volume: 336.25
Hydrophobic surface: 569.955	Hydrophilic surface: 72.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.