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MMsINC code: MMs01535270

Type: Ionized
Formula: C₁₄H₁₃N₂O₄-

SMILES:

O=C1N(CC)C2(N(c3c1cccc3)C(=O)CC2)C(=O)[O-]

InChI:

InChI=1/C14H14N2O4/c1-2-15-12(18)9-5-3-4-6-10(9)16-11(17)7-8-14(15,16)13(19)20/h3-6H,2,7-8H2,1H3,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1769 kcal/mol

Physical Properties
Molecular Weight: 273.268 g/mol	logS: -2.54195	SlogP: -0.2647	Reactive groups: 0

Topological Properties
Globularity: 0.13217	Sterimol/B1: 2.63088	Sterimol/B2: 3.49568	Sterimol/B3: 3.85689
Sterimol/B4: 7.04682	Sterimol/L: 11.9091

Surface and Volume Properties
Accessible surface: 442.167	Positive charged surface: 239.887	Negative charged surface: 202.28	Volume: 244.875
Hydrophobic surface: 297.82	Hydrophilic surface: 144.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01535269
ENAMINE-ZINC04218340