MMsINC Database Search


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MMsINC code: MMs00168863

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CC(=O)N)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C21H22N2O5/c1-4-27-21(25)20-13(2)23(14-5-7-15(26-3)8-6-14)18-10-9-16(11-17(18)20)28-12-19(22)24/h5-11H,4,12H2,1-3H3,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.937 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.7943	SlogP: 2.98832	Reactive groups: 0

Topological Properties
Globularity: 0.0537846	Sterimol/B1: 2.33892	Sterimol/B2: 2.83207	Sterimol/B3: 4.75645
Sterimol/B4: 12.8825	Sterimol/L: 17.2565

Surface and Volume Properties
Accessible surface: 681.655	Positive charged surface: 445.484	Negative charged surface: 230.418	Volume: 363
Hydrophobic surface: 489.093	Hydrophilic surface: 192.562

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.