MMsINC Database Search


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MMsINC code: MMs00189446

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC

InChI:

InChI=1/C20H18N2O5/c1-2-22-14-6-4-3-5-13(14)18(23)17(20(22)25)19(24)21-10-12-7-8-15-16(9-12)27-11-26-15/h3-9,23H,2,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3563 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.01565	SlogP: 2.6337	Reactive groups: 0

Topological Properties
Globularity: 0.0689968	Sterimol/B1: 2.19579	Sterimol/B2: 3.50518	Sterimol/B3: 4.37603
Sterimol/B4: 8.05907	Sterimol/L: 17.0955

Surface and Volume Properties
Accessible surface: 604.63	Positive charged surface: 374.7	Negative charged surface: 229.93	Volume: 333.25
Hydrophobic surface: 423.854	Hydrophilic surface: 180.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.