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MMsINC code: MMs00932196

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc2NC(=O)c3cc(n(c3-c2cc1)C)C(OCC)=O

InChI:

InChI=1/C16H16N2O4/c1-4-22-16(20)13-8-11-14(18(13)2)10-6-5-9(21-3)7-12(10)17-15(11)19/h5-8H,4H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.19 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.35402	SlogP: 2.8023	Reactive groups: 0

Topological Properties
Globularity: 0.0112568	Sterimol/B1: 2.18795	Sterimol/B2: 2.37496	Sterimol/B3: 2.49301
Sterimol/B4: 8.19091	Sterimol/L: 16.4736

Surface and Volume Properties
Accessible surface: 528.598	Positive charged surface: 356.474	Negative charged surface: 172.124	Volume: 277.375
Hydrophobic surface: 371.717	Hydrophilic surface: 156.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.