MMsINC Database Search


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MMsINC code: MMs00416155

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCC(OC)=O)ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8913 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -5.07465	SlogP: 3.3865	Reactive groups: 1

Topological Properties
Globularity: 0.011004	Sterimol/B1: 2.77296	Sterimol/B2: 2.98173	Sterimol/B3: 3.4046
Sterimol/B4: 8.87656	Sterimol/L: 18.3848

Surface and Volume Properties
Accessible surface: 605.553	Positive charged surface: 392.429	Negative charged surface: 213.124	Volume: 302.375
Hydrophobic surface: 479.4	Hydrophilic surface: 126.153

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.