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MMsINC code: MMs01506461

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(CCCC(=O)Nc2cc(ccc2C)C(OC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-13-9-10-14(21(27)28-2)12-17(13)22-18(24)8-5-11-23-19(25)15-6-3-4-7-16(15)20(23)26/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7785 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.55705	SlogP: 2.79652	Reactive groups: 0

Topological Properties
Globularity: 0.0397001	Sterimol/B1: 1.969	Sterimol/B2: 3.73507	Sterimol/B3: 4.44809
Sterimol/B4: 9.83724	Sterimol/L: 17.9399

Surface and Volume Properties
Accessible surface: 670.113	Positive charged surface: 423.714	Negative charged surface: 246.4	Volume: 353.375
Hydrophobic surface: 522.092	Hydrophilic surface: 148.021

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.