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MMsINC code: MMs02654913

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(C)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)CCC)cc1

InChI:

InChI=1/C16H20N2O4/c1-4-6-13(19)18-14-11-9-10(21-3)7-8-12(11)17-15(14)16(20)22-5-2/h7-9,17H,4-6H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1154 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.51346	SlogP: 3.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0280289	Sterimol/B1: 2.11775	Sterimol/B2: 2.75483	Sterimol/B3: 3.03644
Sterimol/B4: 11.2772	Sterimol/L: 15.6201

Surface and Volume Properties
Accessible surface: 584.024	Positive charged surface: 423.34	Negative charged surface: 155.56	Volume: 293.75
Hydrophobic surface: 437.559	Hydrophilic surface: 146.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.