MMsINC Database Search


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MMsINC code: MMs00960202

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

o1nc(cc1-c1cc(OC)ccc1)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H22N2O5/c1-25-16-6-4-5-15(12-16)19-13-17(23-28-19)21(24)22-10-9-14-7-8-18(26-2)20(11-14)27-3/h4-8,11-13H,9-10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.092 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.70597	SlogP: 3.33987	Reactive groups: 0

Topological Properties
Globularity: 0.0315583	Sterimol/B1: 2.40913	Sterimol/B2: 4.18015	Sterimol/B3: 5.25556
Sterimol/B4: 5.38933	Sterimol/L: 23.5322

Surface and Volume Properties
Accessible surface: 702.297	Positive charged surface: 491.773	Negative charged surface: 210.524	Volume: 364.75
Hydrophobic surface: 587.942	Hydrophilic surface: 114.355

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.