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MMsINC code: MMs02145633

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1c2c(OCC1CNC(=O)NC(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C18H18N2O4/c1-12-6-8-13(9-7-12)17(21)20-18(22)19-10-14-11-23-15-4-2-3-5-16(15)24-14/h2-9,14H,10-11H2,1H3,(H2,19,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4961 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.2774	SlogP: 2.27442	Reactive groups: 0

Topological Properties
Globularity: 0.0177314	Sterimol/B1: 2.66445	Sterimol/B2: 3.19537	Sterimol/B3: 3.46004
Sterimol/B4: 6.18716	Sterimol/L: 19.2585

Surface and Volume Properties
Accessible surface: 597.429	Positive charged surface: 368.553	Negative charged surface: 228.877	Volume: 305
Hydrophobic surface: 486.465	Hydrophilic surface: 110.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.