MMsINC Database Search


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MMsINC code: MMs02503395

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1cccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1C(OCC)=O

InChI:

InChI=1/C19H18N2O4/c1-2-24-19(23)17-16-13(12-6-3-4-7-14(12)20-16)9-10-21(17)18(22)15-8-5-11-25-15/h3-8,11,17,20H,2,9-10H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8156 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.30656	SlogP: 3.15907	Reactive groups: 0

Topological Properties
Globularity: 0.207882	Sterimol/B1: 2.29021	Sterimol/B2: 3.66316	Sterimol/B3: 4.50495
Sterimol/B4: 9.61234	Sterimol/L: 14.7873

Surface and Volume Properties
Accessible surface: 582.824	Positive charged surface: 352.37	Negative charged surface: 224.969	Volume: 317.75
Hydrophobic surface: 484.098	Hydrophilic surface: 98.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.