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MMsINC code: MMs02503397

Type: Ionized
Formula: C₁₈H₁₅N₂O₅-

SMILES:

o1c(ccc1OC)C(=O)N1CCc2c([nH]c3c2cccc3)C1C(=O)[O-]

InChI:

InChI=1/C18H16N2O5/c1-24-14-7-6-13(25-14)17(21)20-9-8-11-10-4-2-3-5-12(10)19-15(11)16(20)18(22)23/h2-7,16,19H,8-9H2,1H3,(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8178 kcal/mol

Physical Properties
Molecular Weight: 339.327 g/mol	logS: -4.18911	SlogP: 1.35447	Reactive groups: 0

Topological Properties
Globularity: 0.0661628	Sterimol/B1: 2.51992	Sterimol/B2: 3.54296	Sterimol/B3: 4.17927
Sterimol/B4: 7.69378	Sterimol/L: 15.6123

Surface and Volume Properties
Accessible surface: 534.225	Positive charged surface: 315.567	Negative charged surface: 213	Volume: 302.5
Hydrophobic surface: 409.726	Hydrophilic surface: 124.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02503396
NCID-ZINC05824301