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MMsINC code: MMs00468583

Type: Ionized
Formula: C₁₆H₁₇N₂O₄-

SMILES:

OC1CC(N(C1)C(=O)CCc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C16H18N2O4/c19-11-7-14(16(21)22)18(9-11)15(20)6-5-10-8-17-13-4-2-1-3-12(10)13/h1-4,8,11,14,17,19H,5-7,9H2,(H,21,22)/p-1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0665 kcal/mol

Physical Properties
Molecular Weight: 301.322 g/mol	logS: -2.06267	SlogP: -0.18783	Reactive groups: 0

Topological Properties
Globularity: 0.0852162	Sterimol/B1: 2.49511	Sterimol/B2: 2.95254	Sterimol/B3: 4.57274
Sterimol/B4: 6.50107	Sterimol/L: 15.0766

Surface and Volume Properties
Accessible surface: 535.096	Positive charged surface: 309.452	Negative charged surface: 221.175	Volume: 281
Hydrophobic surface: 340.088	Hydrophilic surface: 195.008

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00468582
AURORAFEINCHEMIE-ZINC04090585