MMsINC Database Search


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MMsINC code: MMs01402984

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

o1cccc1CN1C(=O)c2c(ccc(c2)C(OCC(=O)N2CCCCC2)=O)C1=O

InChI:

InChI=1/C21H20N2O6/c24-18(22-8-2-1-3-9-22)13-29-21(27)14-6-7-16-17(11-14)20(26)23(19(16)25)12-15-5-4-10-28-15/h4-7,10-11H,1-3,8-9,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1288 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -4.65666	SlogP: 2.5115	Reactive groups: 0

Topological Properties
Globularity: 0.0318771	Sterimol/B1: 2.36998	Sterimol/B2: 2.83822	Sterimol/B3: 5.22894
Sterimol/B4: 5.54088	Sterimol/L: 20.9016

Surface and Volume Properties
Accessible surface: 668.903	Positive charged surface: 410.279	Negative charged surface: 258.624	Volume: 357.625
Hydrophobic surface: 506.184	Hydrophilic surface: 162.719

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.