MMsINC Database Search


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MMsINC code: MMs00818640

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O1c2cc(NCc3cc(OC)c(OCc4ccccc4)cc3)ccc2OC1

InChI:

InChI=1/C22H21NO4/c1-24-21-11-17(7-9-19(21)25-14-16-5-3-2-4-6-16)13-23-18-8-10-20-22(12-18)27-15-26-20/h2-12,23H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.061 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.773	SlogP: 5.1478	Reactive groups: 0

Topological Properties
Globularity: 0.0566491	Sterimol/B1: 2.25386	Sterimol/B2: 3.00246	Sterimol/B3: 4.66752
Sterimol/B4: 6.87047	Sterimol/L: 21.562

Surface and Volume Properties
Accessible surface: 671.855	Positive charged surface: 446.975	Negative charged surface: 224.879	Volume: 351.625
Hydrophobic surface: 580.407	Hydrophilic surface: 91.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.