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MMsINC code: MMs01946985

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O3/c1-10(15(19)20)17-14(18)8-4-5-11-9-16-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)(H,19,20)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.969 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.54957	SlogP: 0.74517	Reactive groups: 0

Topological Properties
Globularity: 0.0565971	Sterimol/B1: 2.1941	Sterimol/B2: 3.95442	Sterimol/B3: 4.77904
Sterimol/B4: 5.38862	Sterimol/L: 16.9487

Surface and Volume Properties
Accessible surface: 536.623	Positive charged surface: 317.393	Negative charged surface: 214.713	Volume: 268.625
Hydrophobic surface: 347.511	Hydrophilic surface: 189.112

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01946984
IBS-ZINC05429011