MMsINC Database Search


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MMsINC code: MMs01463144

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)c1ccccc1C)cccc2

InChI:

InChI=1/C18H16N2O4/c1-12-6-2-3-7-13(12)18(23)24-11-17(22)20-10-16(21)19-14-8-4-5-9-15(14)20/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.083 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.4819	SlogP: 2.13712	Reactive groups: 0

Topological Properties
Globularity: 0.0164192	Sterimol/B1: 2.72659	Sterimol/B2: 2.96983	Sterimol/B3: 3.4054
Sterimol/B4: 6.8621	Sterimol/L: 16.79

Surface and Volume Properties
Accessible surface: 562.113	Positive charged surface: 328.874	Negative charged surface: 233.239	Volume: 299.5
Hydrophobic surface: 429.495	Hydrophilic surface: 132.618

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.