MMsINC Database Search


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MMsINC code: MMs00416153

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)CCC(OC)=O)cc2

InChI:

InChI=1/C18H16N2O4/c1-23-17(22)10-9-16(21)19-13-7-8-15-14(11-13)20-18(24-15)12-5-3-2-4-6-12/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)=61.6013 kcal/mol

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

Topological Properties
Globularity: 0.00814964	Sterimol/B1: 2.71547	Sterimol/B2: 2.96389	Sterimol/B3: 3.294
Sterimol/B4: 7.22585	Sterimol/L: 20.0993

Surface and Volume Properties
Accessible surface: 593.922	Positive charged surface: 389.003	Negative charged surface: 204.919	Volume: 302
Hydrophobic surface: 469.863	Hydrophilic surface: 124.059

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.