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MMsINC code: MMs03614470

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)CCCC(O)=O)cc(cc2)C

InChI:

InChI=1/C19H18N2O4/c1-12-9-10-16-15(11-12)21-19(25-16)13-5-2-3-6-14(13)20-17(22)7-4-8-18(23)24/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1576 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -5.33801	SlogP: 3.99662	Reactive groups: 0

Topological Properties
Globularity: 0.0198575	Sterimol/B1: 2.55592	Sterimol/B2: 2.76706	Sterimol/B3: 3.31436
Sterimol/B4: 9.71546	Sterimol/L: 17.8027

Surface and Volume Properties
Accessible surface: 610.034	Positive charged surface: 377.903	Negative charged surface: 232.131	Volume: 316.25
Hydrophobic surface: 446.89	Hydrophilic surface: 163.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03614471
PUBCHEM-ZINC06206723