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MMsINC code: MMs00336438

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)C=1C(NC(=O)C=1O)c1cccnc1

InChI:

InChI=1/C18H16N2O4/c1-2-24-13-7-5-11(6-8-13)16(21)14-15(20-18(23)17(14)22)12-4-3-9-19-10-12/h3-10,15,22H,2H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0108 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.08804	SlogP: 2.4417	Reactive groups: 1

Topological Properties
Globularity: 0.127063	Sterimol/B1: 2.96707	Sterimol/B2: 5.17457	Sterimol/B3: 5.50031
Sterimol/B4: 5.91897	Sterimol/L: 15.3288

Surface and Volume Properties
Accessible surface: 567.799	Positive charged surface: 356.103	Negative charged surface: 211.697	Volume: 301.125
Hydrophobic surface: 375.049	Hydrophilic surface: 192.75

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00336440
ASINEX-ZINC04450887